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CAS 1217779-31-1 “benzyl (3S)-3-benzylpiperazine-1-carboxylate hydrochloride” molecular structure lightbox
CAS RN: 1217779-31-1

“benzyl (3S)-3-benzylpiperazine-1-carboxylate hydrochloride”

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250701 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1217779-31-1
  • Purity/Analytical Methods: >99.0%
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1217779-31-1 / benzyl (3S)-3-benzylpiperazine-1-carboxylate;hydrochloride

Standard CAS: 1217779-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217779-31-1
Multi CAS
No
Molecular Formula
C19H23ClN2O2
Molecular Weight
346.800000
Exact Mass
346.144806
SMILES
C1CN(C[C@@H](N1)CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C19H22N2O2.ClH/c22-19(23-15-17-9-5-2-6-10-17)21-12-11-20-18(14-21)13-16-7-3-1-4-8-16;/h1-10,18,20H,11-15H2;1H/t18-;/m0./s1
InChIKey
KQHBPBYETAJYMS-FERBBOLQSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.38
TPSA
41.57

LogP / Solubility

WLOGP
3.26
MLOGP
2.89
XLogP3
3.26
Consensus LogP
3.14
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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