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

• ChemBase编号: 402475
• 分子式: C21H29ClN2O5
• 平均质量: 424.91836
• 单一同位素质量: 424.17649972
• SMILES: C1(CN(C(=O)NCCC(=O)OCC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCCC(=O)OCC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H29ClN2O5/c1-3-28-18(25)9-11-23-20(27)24-12-6-10-21(15-24,19(26)29-4-2)14-16-7-5-8-17(22)13-16/h5,7-8,13H,3-4,6,9-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: JXFNQHASOJTQPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5886345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.995044
• LogD (pH = 7.4): 2.995044
• Log P: 2.9950442
• 摩尔折射率: 109.8818 cm^3
• 极化性: 43.031754 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.31
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6