CAS RN: 1073635-69-4
4-METHYLAMINO-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER-HCl
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- Product code: starshine_CAS1073635-69-4
- Purity/Analytical Methods: >99.0%
1073635-69-4 / benzyl 4-(methylamino)piperidine-1-carboxylate;hydrochloride
Benzyl 4-(methylamino)piperidine-1-carboxylate hydrochloride | 4-METHYLAMINO-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER-HCl | benzyl 4-(methylamino)piperidine-1-carboxylate;hydrochloride
Basic Information
CAS
1073635-69-4
Multi CAS
No
Molecular Formula
C14H21ClN2O2
Molecular Weight
284.780000
Exact Mass
284.129156
SMILES
CNC1CCN(CC1)C(=O)OCC2=CC=CC=C2.Cl
InChI
InChI=1S/C14H20N2O2.ClH/c1-15-13-7-9-16(10-8-13)14(17)18-11-12-5-3-2-4-6-12;/h2-6,13,15H,7-11H2,1H3;1H
InChIKey
NZVDMIUKSBONTE-UHFFFAOYSA-N
Synonyms
Benzyl 4-(methylamino)piperidine-1-carboxylate hydrochloride
4-METHYLAMINO-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER-HCl
benzyl 4-(methylamino)piperidine-1-carboxylate;hydrochloride
MFCD11101367
4-methylamino-piperidine-1-carboxylic acid benzyl ester hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.53
TPSA
41.57
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.43
Consensus LogP
2.34
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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