({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 515949
• Molecular Formular: C24H31ClN4
• Molecular Mass: 410.98274
• Monoisotopic Mass: 410.22372469
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C24H31ClN4/c1-27(18-24-26-22-5-3-4-6-23(22)28(24)2)17-20-12-15-29(16-13-20)14-11-19-7-9-21(25)10-8-19/h3-10,20H,11-18H2,1-2H3
• InChIKey: QAPHMQPVTNZFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: ({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1277285
• LogD (pH = 7.4): 2.0329518
• Log P: 4.6023293
• Molar Refractivity: 122.1764 cm^3
• Polarizability: 48.5679 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.73
• LOG S: -4.46
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7