ethyl 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 465439
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H28N2O4/c1-3-31-24(29)25(17-18-8-10-20(30-2)11-9-18)12-14-27(15-13-25)23(28)22-16-19-6-4-5-7-21(19)26-22/h4-11,16,26H,3,12-15,17H2,1-2H3
• InChIKey: VGFOMKWKGMVDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-2-ylcarbonyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.330091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8425295
• LogD (pH = 7.4): 3.8425252
• Log P: 3.8425298
• 摩尔折射率: 119.4536 cm^3
• 极化性: 47.092533 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.2
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4