CAS RN: 1221793-44-7
(2R,5S)-5-BENZYL-PIPERIDINE-2-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.20250428 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1221793-44-7
- Purity/Analytical Methods: >99.0%
1221793-44-7 / (2R,5S)-5-benzylpiperidine-2-carboxylic acid
Basic Information
CAS
1221793-44-7
Multi CAS
No
Molecular Formula
C13H17NO2
Molecular Weight
219.280000
Exact Mass
219.125929
SMILES
C1C[C@@H](NC[C@@H]1CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H17NO2/c15-13(16)12-7-6-11(9-14-12)8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11-,12+/m0/s1
InChIKey
SPDWIZCKQWRDTR-NWDGAFQWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.3
TPSA
49.33
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
-0.2
Consensus LogP
0.99
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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