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

• ChemBase编号: 515949
• 分子式: C24H31ClN4
• 平均质量: 410.98274
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1277285
• LogD (pH = 7.4): 2.0329518
• Log P: 4.6023293
• 摩尔折射率: 122.1764 cm^3
• 极化性: 48.5679 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.46
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7