ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 365055
• 分子式: C26H27FN2O4
• 平均质量: 450.5019832
• 单一同位素质量: 450.19548557
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H27FN2O4/c1-3-33-25(32)26(15-18-9-11-19(27)12-10-18)13-6-14-29(17-26)24(31)21-16-28(2)22-8-5-4-7-20(22)23(21)30/h4-5,7-12,16H,3,6,13-15,17H2,1-2H3
• InChIKey: JLIHAHHGEBSGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-4-oxoquinoline-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0223193
• LogD (pH = 7.4): 4.022324
• Log P: 4.022324
• 摩尔折射率: 124.1024 cm^3
• 极化性: 46.841515 Å^3
• 极化表面积: 66.92 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: 2.77
• LOG S: -4.63
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4