ethyl 3-[(3-methoxyphenyl)methyl]-1-(phenylcarbamoyl)piperidine-3-carboxylate

• ChemBase编号: 330855
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C1(CN(C(=O)Nc2ccccc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O4/c1-3-29-21(26)23(16-18-9-7-12-20(15-18)28-2)13-8-14-25(17-23)22(27)24-19-10-5-4-6-11-19/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H,24,27)
• InChIKey: PEIUELLWYITXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(phenylcarbamoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(phenylcarbamoyl)piperidine-3-carboxylate
• 别名: ethyl 1-(anilinocarbonyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.418209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0331984
• LogD (pH = 7.4): 4.0331984
• Log P: 4.0331984
• 摩尔折射率: 112.7969 cm^3
• 极化性: 43.223896 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: 4.21
• LOG S: -5.52
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4