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

• ChemBase编号: 627985
• 分子式: C25H34N4
• 平均质量: 390.56426
• 单一同位素质量: 390.27834711
• SMILES: n1c([nH]c2c1cccc2)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1nc2c([nH]1)cccc2)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H34N4/c1-3-28(19-25-26-23-10-6-7-11-24(23)27-25)18-21-12-15-29(16-13-21)17-14-22-9-5-4-8-20(22)2/h4-11,21H,3,12-19H2,1-2H3,(H,26,27)
• InChIKey: DJVRPCLXWWYSNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.486098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3734493
• LogD (pH = 7.4): 1.6331148
• Log P: 4.521047
• 摩尔折射率: 122.2647 cm^3
• 极化性: 48.629135 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -4.17
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7