ethyl 2-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 559789
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: c1(c(C(=O)OCC)cccn1)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H28FN3O3/c1-2-30-23(29)19-9-5-13-25-22(19)27-14-6-7-17(16-27)11-12-21(28)26-15-18-8-3-4-10-20(18)24/h3-5,8-10,13,17H,2,6-7,11-12,14-16H2,1H3,(H,26,28)
• InChIKey: FXBJFIICRQHCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-(3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)nicotinate

理论计算性质

JChem

• Acid pKa: 14.511817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8122594
• LogD (pH = 7.4): 3.8854783
• Log P: 3.8865027
• 摩尔折射率: 114.446 cm^3
• 极化性: 43.157227 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.52
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7