ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 638858
• 分子式: C21H27ClN2O4
• 平均质量: 406.90308
• 单一同位素质量: 406.16593503
• SMILES: C1(CN(C(=O)CN2C(=O)CCC2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCCC1=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H27ClN2O4/c1-2-28-20(27)21(13-16-6-3-7-17(22)12-16)9-5-11-24(15-21)19(26)14-23-10-4-8-18(23)25/h3,6-7,12H,2,4-5,8-11,13-15H2,1H3
• InChIKey: WUKRPXOFJADLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.468328
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2326114
• LogD (pH = 7.4): 2.2326114
• Log P: 2.2326114
• 摩尔折射率: 106.6022 cm^3
• 极化性: 41.589386 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.78
• LOG S: -2.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5