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

• ChemBase编号: 862205
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: C1(CN(C(=O)CCc2ccncc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccncc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H26F2N2O3/c1-2-30-22(29)23(15-18-5-6-19(24)14-20(18)25)10-3-13-27(16-23)21(28)7-4-17-8-11-26-12-9-17/h5-6,8-9,11-12,14H,2-4,7,10,13,15-16H2,1H3
• InChIKey: JMRVLHCROFIHOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5132449
• LogD (pH = 7.4): 3.6280699
• Log P: 3.6298108
• 摩尔折射率: 108.8007 cm^3
• 极化性: 41.741272 Å^3
• 极化表面积: 59.5 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: 3.5
• LOG S: -4.4
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6