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

• ChemBase编号: 767876
• 分子式: C23H30F2N2O4
• 平均质量: 436.4921064
• 单一同位素质量: 436.21736389
• SMILES: C1(CN(C(=O)CCN2C(=O)CCCC2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCCC1=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H30F2N2O4/c1-2-31-22(30)23(15-17-7-8-18(24)14-19(17)25)10-5-12-27(16-23)21(29)9-13-26-11-4-3-6-20(26)28/h7-8,14H,2-6,9-13,15-16H2,1H3
• InChIKey: CABVPVTUKMDCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[3-(2-oxo-1-piperidinyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5955517
• LogD (pH = 7.4): 2.595552
• Log P: 2.595552
• 摩尔折射率: 111.5306 cm^3
• 极化性: 42.801483 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: 3.86
• LOG S: -3.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6