{1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 726010
• 分子式: C31H36N4O
• 平均质量: 480.64374
• 单一同位素质量: 480.28891179
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC1)c2)C)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C31H36N4O/c1-22-23(2)33-29-10-9-27(20-28(22)29)31(36)35-17-13-26(14-18-35)30(19-24-7-5-4-6-8-24)34(3)21-25-11-15-32-16-12-25/h4-12,15-16,20,26,30,33H,13-14,17-19,21H2,1-3H3
• InChIKey: DPNLELCFZQECBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: (1-{1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 极化性: 57.549713 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 17.12671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7346727
• LogD (pH = 7.4): 2.9237907
• Log P: 5.150092
• 摩尔折射率: 147.9698 cm^3

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.49