ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 683948
• 分子式: C22H28F2N2O4
• 平均质量: 422.4655264
• 单一同位素质量: 422.20171383
• SMILES: C1(CN(C(=O)CCN2C(=O)CCC2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCC1=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H28F2N2O4/c1-2-30-21(29)22(14-16-6-7-17(23)13-18(16)24)9-4-11-26(15-22)20(28)8-12-25-10-3-5-19(25)27/h6-7,13H,2-5,8-12,14-15H2,1H3
• InChIKey: KBDBCFAHBPJSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-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): 2.150983
• LogD (pH = 7.4): 2.1509833
• Log P: 2.1509833
• 摩尔折射率: 106.9296 cm^3
• 极化性: 40.975975 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: 3.3
• LOG S: -2.56
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6