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

• ChemBase编号: 345396
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-15-16-8-2-3-9-17(16)21(27)25(23-15)14-20(26)24-13-7-5-11-19(24)18-10-4-6-12-22-18/h2-4,6,8-10,12,19H,5,7,11,13-14H2,1H3
• InChIKey: KVCLBXNNYOLGSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.521394
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8134251
• LogD (pH = 7.4): 1.8275151
• Log P: 1.827698
• 摩尔折射率: 102.414 cm^3
• 极化性: 38.894 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: 1.26
• LOG S: -1.62
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3