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CAS 1217778-64-7 R-3-N-BOC-AMINOMETHYL PIPERIDINE-HCl molecular structure lightbox
CAS RN: 1217778-64-7

R-3-N-BOC-AMINOMETHYL PIPERIDINE-HCl

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Batchno.20250919 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217778-64-7
  • Purity/Analytical Methods: >99.0%
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1217778-64-7 / tert-butyl N-[[(3R)-piperidin-3-yl]methyl]carbamate;hydrochloride

Standard CAS: 1217778-64-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217778-64-7
Multi CAS
No
Molecular Formula
C11H23ClN2O2
Molecular Weight
250.760000
Exact Mass
250.144806
SMILES
CC(C)(C)OC(=O)NC[C@@H]1CCCNC1.Cl
InChI
InChI=1S/C11H22N2O2.ClH/c1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9;/h9,12H,4-8H2,1-3H3,(H,13,14);1H/t9-;/m1./s1
InChIKey
BIBCIACSFRCABS-SBSPUUFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.08
TPSA
50.36

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
1.93
Consensus LogP
1.86
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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