2-{2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 566120
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-15-17-6-2-3-7-18(17)20(27)25(22-15)13-19(26)24-9-4-5-16(12-24)11-23-10-8-21-14-23/h2-3,6-8,10,14,16H,4-5,9,11-13H2,1H3
• InChIKey: WFMYGPLNOKDLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.611546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.061759725
• LogD (pH = 7.4): 0.52597094
• Log P: 0.59434897
• 摩尔折射率: 102.6849 cm^3
• 极化性: 38.46424 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4