3-(4-fluorophenyl)-4-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 670231
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C20H17FN4O3/c1-12-3-2-4-16-23-11-15(20(28)25(12)16)19(27)24-10-9-22-18(26)17(24)13-5-7-14(21)8-6-13/h2-8,11,17H,9-10H2,1H3,(H,22,26)
• InChIKey: CNKRDHFIXNVYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-{6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• 别名: 3-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 13.172303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7701146
• LogD (pH = 7.4): 0.7701141
• Log P: 0.7701148
• 摩尔折射率: 101.8469 cm^3
• 极化性: 37.281418 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.19
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 2