1-{[2-(2-chlorophenyl)phenyl]methyl}piperazine

• ChemBase ID: 618686
• Molecular Formular: C17H19ClN2
• Molecular Mass: 286.79916
• Monoisotopic Mass: 286.1236763
• SMILES: c1(c2c(Cl)cccc2)c(CN2CCNCC2)cccc1
• Canonical SMILES: Clc1ccccc1c1ccccc1CN1CCNCC1
• InChI: InChI=1S/C17H19ClN2/c18-17-8-4-3-7-16(17)15-6-2-1-5-14(15)13-20-11-9-19-10-12-20/h1-8,19H,9-13H2
• InChIKey: JKSPRYVBRMAJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-chlorophenyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[2-(2-chlorophenyl)phenyl]methyl}piperazine
• Synonyms: 1-[(2'-chlorobiphenyl-2-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46524718
• LogD (pH = 7.4): 1.7941916
• Log P: 3.6299844
• Molar Refractivity: 85.2971 cm^3
• Polarizability: 34.752586 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.59
• LOG S: -3.35
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3