9-hydroxy-3-[3-(phenylamino)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 482817
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-17-9-5-11-24-18(17)21-12-16(20(24)27)19(26)23-10-4-8-15(13-23)22-14-6-2-1-3-7-14/h1-3,5-7,9,11-12,15,22,25H,4,8,10,13H2
• InChIKey: NVHBMYSDGBBGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-[3-(phenylamino)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-[3-(phenylamino)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[(3-anilino-1-piperidinyl)carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.46522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2309813
• LogD (pH = 7.4): 1.2548721
• Log P: 1.2589581
• 摩尔折射率: 104.0804 cm^3
• 极化性: 38.12021 Å^3
• 极化表面积: 85.24 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: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.5
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3