3-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 532668
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C26H32N4O2/c1-18(2)15-19-10-12-20(13-11-19)16-30-14-6-7-21(17-30)27-25(31)24-22-8-4-5-9-23(22)26(32)29(3)28-24/h4-5,8-13,18,21H,6-7,14-17H2,1-3H3,(H,27,31)
• InChIKey: UCHCSSUSKMASQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-oxophthalazine-1-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.727656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8897104
• LogD (pH = 7.4): 3.6509728
• Log P: 4.3332977
• 摩尔折射率: 128.0415 cm^3
• 极化性: 48.600872 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: 4.69
• LOG S: -5.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5