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

• ChemBase编号: 529763
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-18-21-11-5-6-12-22(21)24(30)28(26-18)17-23(29)25-20-10-7-14-27(16-20)15-13-19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-17H2,1H3,(H,25,29)
• InChIKey: NMVLKTRSZUYCFN-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-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.092533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37856442
• LogD (pH = 7.4): 1.3811162
• Log P: 2.4507704
• 摩尔折射率: 118.2944 cm^3
• 极化性: 44.92567 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6