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

• ChemBase编号: 851025
• 分子式: C24H32F2N2O4
• 平均质量: 450.5186864
• 单一同位素质量: 450.23301395
• SMILES: C1(CN(C(=O)CCCN2C(=O)CCCC2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCN1CCCCC1=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H32F2N2O4/c1-2-32-23(31)24(16-18-9-10-19(25)15-20(18)26)11-6-14-28(17-24)22(30)8-5-13-27-12-4-3-7-21(27)29/h9-10,15H,2-8,11-14,16-17H2,1H3
• InChIKey: YDDHQCFMLJZLRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8842127
• LogD (pH = 7.4): 2.8842132
• Log P: 2.8842132
• 摩尔折射率: 116.2856 cm^3
• 极化性: 44.62843 Å^3
• 极化表面积: 66.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.74
• 极化表面积: 66.92 Å^2