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

• ChemBase编号: 718991
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O3/c25-18(14-24-19(26)16-6-2-1-5-15(16)13-22-24)23-11-8-20(27,9-12-23)17-7-3-4-10-21-17/h1-7,10,13,27H,8-9,11-12,14H2
• InChIKey: UWSMAEIKFCCHFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.363297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4257105
• LogD (pH = 7.4): 0.46589756
• Log P: 0.46643713
• 摩尔折射率: 100.472 cm^3
• 极化性: 37.692753 Å^3
• 极化表面积: 86.1 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: -2.36
• LOG S: -1.15
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3