ethyl 1-[(3-methoxyphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 638772
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C1(CN(C(=O)Nc2cc(OC)ccc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cccc(c1)OC)Cc1ccccc1C
• InChI: InChI=1S/C24H30N2O4/c1-4-30-22(27)24(16-19-10-6-5-9-18(19)2)13-8-14-26(17-24)23(28)25-20-11-7-12-21(15-20)29-3/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H,25,28)
• InChIKey: KRQLVEPOBADENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methoxyphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-methoxyphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(3-methoxyphenyl)amino]carbonyl}-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.00052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.54662
• LogD (pH = 7.4): 4.546619
• Log P: 4.54662
• 摩尔折射率: 117.8381 cm^3
• 极化性: 44.987984 Å^3
• 极化表面积: 67.87 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: 4.85
• LOG S: -5.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4