CAS RN: 553631-33-7
1-N-BOC-4-(3-CHLOROPHENYL)-4-CYANOPIPERIDINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250407 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS553631-33-7
- Purity/Analytical Methods: >99.0%
553631-33-7 / tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate
Basic Information
CAS
553631-33-7
Multi CAS
No
Molecular Formula
C17H21CLN2O2
Molecular Weight
320.800000
Exact Mass
320.129156
InChI
InChI=1S/C17H21ClN2O2/c1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13/h4-6,11H,7-10H2,1-3H3
InChIKey
ZQSUUNQAAQFFOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
85.78
TPSA
53.33
LogP / Solubility
WLOGP
4.13
MLOGP
3.65
XLogP3
3.4
Consensus LogP
3.73
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.74
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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