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

• ChemBase编号: 595573
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C26H32N4O2/c1-19(2)14-20-9-11-21(12-10-20)15-29-13-5-6-22(16-29)28-25(31)17-30-18-27-24-8-4-3-7-23(24)26(30)32/h3-4,7-12,18-19,22H,5-6,13-17H2,1-2H3,(H,28,31)
• InChIKey: MBCGJBDEDNSMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.024453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1709502
• LogD (pH = 7.4): 2.9445572
• Log P: 3.7413945
• 摩尔折射率: 129.2343 cm^3
• 极化性: 48.59993 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: 4.73
• LOG S: -4.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6