(1H-indol-2-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 342133
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1([nH]c2c(c1)cccc2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc2c([nH]1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C24H32N4O/c1-29-15-14-27-12-8-21(9-13-27)18-28(17-20-6-10-25-11-7-20)19-23-16-22-4-2-3-5-24(22)26-23/h2-7,10-11,16,21,26H,8-9,12-15,17-19H2,1H3
• InChIKey: MGRMJWCMCMSKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-2-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (1H-indol-2-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (1H-indol-2-ylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.660445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5044546
• LogD (pH = 7.4): -0.31781334
• Log P: 2.8806376
• 摩尔折射率: 119.333 cm^3
• 极化性: 47.567883 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.65
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8