[2-(3-methoxyphenyl)-1-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 477839
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C31H36N4O2/c1-33(22-26-11-6-7-16-32-26)29(20-23-9-8-12-27(19-23)37-3)24-14-17-35(18-15-24)31(36)30-21-25-10-4-5-13-28(25)34(30)2/h4-13,16,19,21,24,29H,14-15,17-18,20,22H2,1-3H3
• InChIKey: ADQRQTQVQQKDNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5273972
• LogD (pH = 7.4): 3.2505612
• Log P: 4.504587
• 摩尔折射率: 148.4941 cm^3
• 极化性: 58.277554 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.21
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7