CAS RN: 644981-94-2
N-BOC-4-(P-CHLOROPHENYL)-4-PIPERIDINE CARBOXYLIC ACID
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.20250507 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS644981-94-2
- Purity/Analytical Methods: >99.0%
644981-94-2 / 4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
Basic Information
CAS
644981-94-2
Multi CAS
No
Molecular Formula
C17H22CLNO4
Molecular Weight
339.800000
Exact Mass
339.123736
InChI
InChI=1S/C17H22ClNO4/c1-16(2,3)23-15(22)19-10-8-17(9-11-19,14(20)21)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKey
UVPSYFHQUVHQJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.81
TPSA
66.84
LogP / Solubility
WLOGP
3.69
MLOGP
3.27
XLogP3
3.2
Consensus LogP
3.39
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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)
-2.17
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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