ethyl 1-(1H-indole-5-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 526795
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H28N2O4/c1-3-31-24(29)25(17-18-4-7-21(30-2)8-5-18)11-14-27(15-12-25)23(28)20-6-9-22-19(16-20)10-13-26-22/h4-10,13,16,26H,3,11-12,14-15,17H2,1-2H3
• InChIKey: ZJSGDFJCGZIYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indole-5-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indole-5-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-5-ylcarbonyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.916976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9225285
• LogD (pH = 7.4): 3.9225285
• Log P: 3.9225285
• 摩尔折射率: 119.5761 cm^3
• 极化性: 47.0852 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: 3.49
• LOG S: -5.13
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4