3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 406948
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C21H21FN4O2/c1-14-4-2-6-19-23-12-18(21(28)26(14)19)20(27)25-11-3-5-17(13-25)24-16-9-7-15(22)8-10-16/h2,4,6-10,12,17,24H,3,5,11,13H2,1H3
• InChIKey: SFANCGGUWQFZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8162485
• LogD (pH = 7.4): 1.8501078
• Log P: 1.8505571
• 摩尔折射率: 108.1485 cm^3
• 极化性: 39.009308 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.7
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3