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

• ChemBase编号: 633242
• 分子式: C24H31FN4
• 平均质量: 394.5281432
• 单一同位素质量: 394.25327523
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C24H31FN4/c1-27(18-24-26-22-8-3-4-9-23(22)28(24)2)17-20-11-14-29(15-12-20)13-10-19-6-5-7-21(25)16-19/h3-9,16,20H,10-15,17-18H2,1-2H3
• InChIKey: ZBTQPDTXXVTLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: ({1-[2-(3-fluorophenyl)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): -1.3847661
• LogD (pH = 7.4): 1.99551
• Log P: 4.1409864
• 摩尔折射率: 117.588 cm^3
• 极化性: 46.343548 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: 4.16
• LOG S: -4.06
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7