4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 736277
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H19N3O4/c1-18-14(21)12-5-3-2-4-11(12)13(17-18)15(22)19-8-6-16(23,10-20)7-9-19/h2-5,20,23H,6-10H2,1H3
• InChIKey: NDVWMDRNORDARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methylphthalazin-1-one
• 别名: 4-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]carbonyl}-2-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7895599
• LogD (pH = 7.4): -0.78956
• Log P: -0.7895599
• 摩尔折射率: 84.2097 cm^3
• 极化性: 31.508144 Å^3
• 极化表面积: 93.44 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: 5
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.62
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2