ethyl 4-[(4-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 819409
• 分子式: C31H40N4O4
• 平均质量: 532.6737
• 单一同位素质量: 532.30495578
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C31H40N4O4/c1-4-38-31(37)34-17-15-33(16-18-34)19-24-10-12-26(13-11-24)39-21-25-7-6-14-35(20-25)30(36)28-9-5-8-27-22(2)23(3)32-29(27)28/h5,8-13,25,32H,4,6-7,14-21H2,1-3H3
• InChIKey: AWDBWBHBJCSLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-({1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.084915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.158223
• LogD (pH = 7.4): 4.173485
• Log P: 4.2288613
• 摩尔折射率: 154.1468 cm^3
• 极化性: 59.914013 Å^3
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.41
• LOG S: -7.91
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 6