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

• ChemBase编号: 580117
• 分子式: C22H29ClN2O4
• 平均质量: 420.92966
• 单一同位素质量: 420.1815851
• SMILES: C1(CN(C(=O)CCN2C(=O)CCC2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCC1=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H29ClN2O4/c1-2-29-21(28)22(15-17-6-3-7-18(23)14-17)10-5-12-25(16-22)20(27)9-13-24-11-4-8-19(24)26/h3,6-7,14H,2,4-5,8-13,15-16H2,1H3
• InChIKey: GRDFDGFXRFDPEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4696238
• LogD (pH = 7.4): 2.469624
• Log P: 2.469624
• 摩尔折射率: 111.3016 cm^3
• 极化性: 43.42301 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.99
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6