[(4-chlorophenyl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase ID: 486025
• Molecular Formular: C22H24ClN5
• Molecular Mass: 393.91246
• Monoisotopic Mass: 393.17202347
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2ccc(Cl)cc2)cccn1
• Canonical SMILES: Clc1ccc(cc1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H24ClN5/c23-20-8-6-18(7-9-20)16-24-17-19-4-3-11-26-22(19)28-14-12-27(13-15-28)21-5-1-2-10-25-21/h1-11,24H,12-17H2
• InChIKey: IZMTUEQRFAAUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• Synonyms: (4-chlorobenzyl)({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8855048
• LogD (pH = 7.4): 3.4659154
• Log P: 4.459966
• Molar Refractivity: 116.0138 cm^3
• Polarizability: 43.702534 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -5.62
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6