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

• ChemBase编号: 708936
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H23N3O4/c1-25-11-5-7-13-6-2-3-9-20(13)17(23)14-12-19-16-15(22)8-4-10-21(16)18(14)24/h4,8,10,12-13,22H,2-3,5-7,9,11H2,1H3
• InChIKey: WMMZXLOYWVMBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.513483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9593321
• LogD (pH = 7.4): 0.95604414
• Log P: 0.95937467
• 摩尔折射率: 94.9521 cm^3
• 极化性: 35.4712 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.09
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5