2-{2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 720189
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O3/c1-15-16-4-2-3-5-17(16)19(27)25(22-15)12-18(26)24-9-6-20(28,7-10-24)13-23-11-8-21-14-23/h2-5,8,11,14,28H,6-7,9-10,12-13H2,1H3
• InChIKey: HDHWOQXZGYSGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 14.2331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2044101
• LogD (pH = 7.4): -0.7399191
• Log P: -0.67414176
• 摩尔折射率: 104.1476 cm^3
• 极化性: 39.03247 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.84
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4