3-(1H-indol-3-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 545595
• 分子式: C31H36N4O
• 平均质量: 480.64374
• 单一同位素质量: 480.28891179
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C31H36N4O/c1-34(23-25-13-17-32-18-14-25)30(21-24-7-3-2-4-8-24)26-15-19-35(20-16-26)31(36)12-11-27-22-33-29-10-6-5-9-28(27)29/h2-10,13-14,17-18,22,26,30,33H,11-12,15-16,19-21,23H2,1H3
• InChIKey: FTTAOTISGFRINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)propan-1-one
• 别名: (1-{1-[3-(1H-indol-3-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.446424
• LogD (pH = 7.4): 2.635542
• Log P: 4.861843
• 摩尔折射率: 146.4313 cm^3
• 极化性: 57.93709 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 9