2-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 369575
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O2/c25-19(14-24-20(26)18-4-2-1-3-17(18)13-22-24)23-11-7-16(8-12-23)15-5-9-21-10-6-15/h1-6,9-10,13,16H,7-8,11-12,14H2
• InChIKey: KFHQOLWNRAKBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.614775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2703332
• LogD (pH = 7.4): 1.3837587
• Log P: 1.3854746
• 摩尔折射率: 99.4031 cm^3
• 极化性: 37.056458 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 1.31
• LOG S: -1.56
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3