![CAS 1440753-74-1 1-Piperidinecarboxylic acid, 4-[2-hydroxy-1-(2-phenyl-1H-benziMidazol-1-yl)ethyl]-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1440753-74-1.gif)
CAS RN: 1440753-74-1
1-Piperidinecarboxylic acid, 4-[2-hydroxy-1-(2-phenyl-1H-benziMidazol-1-yl)ethyl]-, 1,1-diMethylethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250304 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1440753-74-1
- Purity/Analytical Methods: >99.0%
1440753-74-1 / tert-butyl 4-[2-hydroxy-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
Basic Information
CAS
1440753-74-1
Multi CAS
No
Molecular Formula
C25H31N3O3
Molecular Weight
421.500000
Exact Mass
421.236542
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(CO)N2C3=CC=CC=C3N=C2C4=CC=CC=C4
InChI
InChI=1S/C25H31N3O3/c1-25(2,3)31-24(30)27-15-13-18(14-16-27)22(17-29)28-21-12-8-7-11-20(21)26-23(28)19-9-5-4-6-10-19/h4-12,18,22,29H,13-17H2,1-3H3
InChIKey
APLUSNCKVSWRLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
121.82
TPSA
67.59
LogP / Solubility
WLOGP
4.88
MLOGP
4.32
XLogP3
4
Consensus LogP
4.4
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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