![CAS 401518-12-5 1-BOC-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-PIPERIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/401518-12-5.gif)
CAS RN: 401518-12-5
1-BOC-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-PIPERIDINE
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260603 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS401518-12-5
- Purity/Analytical Methods: >99.0%
401518-12-5 / tert-butyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidine-1-carboxylate
Basic Information
CAS
401518-12-5
Multi CAS
No
Molecular Formula
C23H32N2O4
Molecular Weight
400.500000
Exact Mass
400.236208
InChI
InChI=1S/C23H32N2O4/c1-22(2,3)29-21(26)25-13-11-23(16-24,12-14-25)17-9-10-19(27-4)20(15-17)28-18-7-5-6-8-18/h9-10,15,18H,5-8,11-14H2,1-4H3
InChIKey
HYPROUWETCXMTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
110.21
TPSA
71.79
LogP / Solubility
WLOGP
4.81
MLOGP
4.26
XLogP3
4
Consensus LogP
4.36
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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