ethyl 3-[(4-fluorophenyl)methyl]-1-(8-fluoroquinoline-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 743466
• 分子式: C25H24F2N2O3
• 平均质量: 438.4664664
• 单一同位素质量: 438.17549908
• SMILES: C1(CN(C(=O)c2nc3c(F)cccc3cc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(n1)c(F)ccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H24F2N2O3/c1-2-32-24(31)25(15-17-7-10-19(26)11-8-17)13-4-14-29(16-25)23(30)21-12-9-18-5-3-6-20(27)22(18)28-21/h3,5-12H,2,4,13-16H2,1H3
• InChIKey: BSISNTZOBHDJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(8-fluoroquinoline-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(8-fluoroquinoline-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(8-fluoro-2-quinolinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.966254
• LogD (pH = 7.4): 4.966254
• Log P: 4.966254
• 摩尔折射率: 115.8545 cm^3
• 极化性: 45.314655 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.03
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4