2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 479515
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-19-22-13-5-6-14-23(22)25(31)29(27-19)18-24(30)26-21-12-8-16-28(17-21)15-7-11-20-9-3-2-4-10-20/h2-6,9-10,13-14,21H,7-8,11-12,15-18H2,1H3,(H,26,30)
• InChIKey: QMDOLBOZNPUDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.096791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.088027366
• LogD (pH = 7.4): 1.6334937
• Log P: 2.895339
• 摩尔折射率: 122.8954 cm^3
• 极化性: 46.76887 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7