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

• ChemBase编号: 417711
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1nc2c(n1C)cccc2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H36N4O2/c1-28-24-10-6-5-9-23(24)27-26(28)20-30(16-17-31-2)18-21-12-14-29(15-13-21)19-22-8-4-7-11-25(22)32-3/h4-11,21H,12-20H2,1-3H3
• InChIKey: WLJBGKLEAPUGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6893097
• LogD (pH = 7.4): 1.7020326
• Log P: 3.5049765
• 摩尔折射率: 130.1233 cm^3
• 极化性: 51.830982 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.42
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8