2-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 773635
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O3/c26-20(14-25-21(27)19-6-2-1-5-17(19)13-23-25)24-10-7-18(8-11-24)28-15-16-4-3-9-22-12-16/h1-6,9,12-13,18H,7-8,10-11,14-15H2
• InChIKey: FAHQINOGUBLRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.61337
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7397955
• LogD (pH = 7.4): 0.79911923
• Log P: 0.7999446
• 摩尔折射率: 105.7056 cm^3
• 极化性: 39.5998 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.51
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5