ethyl 1-(1H-indol-3-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 763167
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]c2c1cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H30N2O3/c1-3-30-24(28)25(16-19-7-6-8-21(15-19)29-2)11-13-27(14-12-25)18-20-17-26-23-10-5-4-9-22(20)23/h4-10,15,17,26H,3,11-14,16,18H2,1-2H3
• InChIKey: KKOCQPITGBYQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indol-3-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indol-3-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-3-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4886074
• LogD (pH = 7.4): 3.1693463
• Log P: 4.5659328
• 摩尔折射率: 119.247 cm^3
• 极化性: 47.649914 Å^3
• 极化表面积: 54.56 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: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -4.15
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5