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

• ChemBase编号: 579806
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccncc1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O3/c1-15-18-4-2-3-5-19(18)21(27)25(23-15)14-20(26)24-12-8-17(9-13-24)28-16-6-10-22-11-7-16/h2-7,10-11,17H,8-9,12-14H2,1H3
• InChIKey: UAXBXPQKRFDXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.612957
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10857321
• LogD (pH = 7.4): 0.56876796
• Log P: 0.61164176
• 摩尔折射率: 104.4205 cm^3
• 极化性: 39.58678 Å^3
• 极化表面积: 75.1 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: 0
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4