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

• ChemBase编号: 713257
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C21H21N3O4/c1-14-4-2-5-16(12-14)28-15-7-10-23(11-8-15)20(26)17-13-22-19-18(25)6-3-9-24(19)21(17)27/h2-6,9,12-13,15,25H,7-8,10-11H2,1H3
• InChIKey: WMUSEZDAHORPBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.541059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6844875
• LogD (pH = 7.4): 1.6814008
• Log P: 1.6845272
• 摩尔折射率: 105.6118 cm^3
• 极化性: 39.427174 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3