ethyl 3-[(3-chlorophenyl)methyl]-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 768403
• 分子式: C20H27ClN2O5
• 平均质量: 410.89178
• 单一同位素质量: 410.16084965
• SMILES: C1(CN(C(=O)NCC(=O)OCC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCC(=O)OCC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN2O5/c1-3-27-17(24)13-22-19(26)23-10-6-9-20(14-23,18(25)28-4-2)12-15-7-5-8-16(21)11-15/h5,7-8,11H,3-4,6,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: SOSTVSHOLDSXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-{[(2-ethoxy-2-oxoethyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.178047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7580314
• LogD (pH = 7.4): 2.7580314
• Log P: 2.7580314
• 摩尔折射率: 105.1824 cm^3
• 极化性: 41.200874 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.95
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5