N-{[1-({2-[4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 663296
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN2CCC(CNC(=O)C)CC2)cccc1
• Canonical SMILES: CC(Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(CC1)CNC(=O)C)C
• InChI: InChI=1S/C23H32N4O2/c1-16(2)12-20-13-22(29)26-23(25-20)21-7-5-4-6-19(21)15-27-10-8-18(9-11-27)14-24-17(3)28/h4-7,13,16,18H,8-12,14-15H2,1-3H3,(H,24,28)(H,25,26,29)
• InChIKey: MNNOFPQGSZKOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({2-[4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({2-[4-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]phenyl}methyl)piperidin-4-yl]methyl}acetamide
• 别名: N-({1-[2-(4-isobutyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]piperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.270296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8577881
• LogD (pH = 7.4): 0.8068406
• Log P: 1.786185
• 摩尔折射率: 117.6992 cm^3
• 极化性: 44.588795 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.71
• LOG S: -3.55
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7