CAS RN: 170844-89-0
3-Piperidinecarboxylic acid, 3-(phenylMethyl)-, ethyl ester
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.20251015 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS170844-89-0
- Purity/Analytical Methods: >99.0%
170844-89-0 / ethyl 3-benzylpiperidine-3-carboxylate
Basic Information
CAS
170844-89-0
Multi CAS
No
Molecular Formula
C15H21NO2
Molecular Weight
247.330000
Exact Mass
247.157229
SMILES
CCOC(=O)C1(CCCNC1)CC2=CC=CC=C2
InChI
InChI=1S/C15H21NO2/c1-2-18-14(17)15(9-6-10-16-12-15)11-13-7-4-3-5-8-13/h3-5,7-8,16H,2,6,9-12H2,1H3
InChIKey
PSRCBRFNAHXZGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.32
TPSA
38.33
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
2.3
Consensus LogP
2.12
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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