CAS RN: 154477-55-1
Methyl-4-4(4-hydroxy diphenyl-methyl)-piperidine-1-oxobutyl-2-2-dimethyl phenyl
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS154477-55-1
- Purity/Analytical Methods: >99.0%
154477-55-1 / methyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoate
Basic Information
CAS
154477-55-1
Multi CAS
No
Molecular Formula
C33H39NO4
Molecular Weight
513.700000
Exact Mass
513.287909
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)OC
InChI
InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3
InChIKey
PGQMZSGBFIPEKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
1
Molar refractivity
150.1
TPSA
66.84
LogP / Solubility
WLOGP
5.75
MLOGP
5.1
XLogP3
5.7
Consensus LogP
5.52
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501
Customers Also Viewed
-
(+)-1-(9-FLUORENYL)ETHYL CHLOROFORMATE
- CAS RN: 154479-90-0
- Product Code: starshine_CAS154479-90-0
- Purity/Analytical method: >99.0%
-
4-(4-Cyanophenyl)benzyl alcohol
- CAS RN: 154493-59-1
- Product Code: starshine_CAS154493-59-1
- Purity/Analytical method: >99.0%
-
8-METHYL-2,8-DIAZASPIRO[4.5]DECAN-3-ONE
- CAS RN: 154495-67-7
- Product Code: starshine_CAS154495-67-7
- Purity/Analytical method: >99.0%
-
-
-
(+)-2-(Hydroxymethyl)-1-piperidinecarboxylic Acid Phenylmethyl Ester
- CAS RN: 154499-13-5
- Product Code: SSC-063796
![CAS 154495-67-7 8-METHYL-2,8-DIAZASPIRO[4.5]DECAN-3-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/154495-67-7.gif)
![CAS 154495-69-9 8-benzyl-2,8-diazaspiro[4.5]decan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/154495-69-9.gif)
