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

• ChemBase编号: 712323
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: c1(nc2c(n1CC)cccc2)CN(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1nc2c(n1CC)cccc2)C
• InChI: InChI=1S/C26H36N4O/c1-4-30-24-11-7-6-10-23(24)27-26(30)20-28(2)19-21-13-16-29(17-14-21)18-15-22-9-5-8-12-25(22)31-3/h5-12,21H,4,13-20H2,1-3H3
• InChIKey: MULNNVGUTLXXHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4739797
• LogD (pH = 7.4): 1.7972622
• Log P: 4.197421
• 摩尔折射率: 128.5834 cm^3
• 极化性: 51.099106 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.68
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7