ethyl 3-[(4-fluorophenyl)methyl]-1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 450848
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O4/c1-2-32-23(31)24(14-17-7-9-18(25)10-8-17)11-5-12-27(16-24)21(29)19-15-26-20-6-3-4-13-28(20)22(19)30/h3-4,6-10,13,15H,2,5,11-12,14,16H2,1H3
• InChIKey: ZQAJBKJSKMWFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7745273
• LogD (pH = 7.4): 2.7745278
• Log P: 2.7745278
• 摩尔折射率: 117.778 cm^3
• 极化性: 44.184734 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.39
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4