![CAS 97928-18-2 1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/97928-18-2.gif)
CAS RN: 97928-18-2
1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: starshine_CAS97928-18-2
- Purity/Analytical Methods: >99.0%
97928-18-2 / 1-(4-tert-butylphenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one
Basic Information
CAS
97928-18-2
Multi CAS
No
Molecular Formula
C19H29NO2
Molecular Weight
303.400000
Exact Mass
303.219829
InChI
InChI=1S/C19H29NO2/c1-19(2,3)16-8-6-15(7-9-16)18(22)5-4-12-20-13-10-17(21)11-14-20/h6-9,17,21H,4-5,10-14H2,1-3H3
InChIKey
HUFTWIJFTZKVMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.39
TPSA
40.54
LogP / Solubility
WLOGP
3.4
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.3
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
