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

• ChemBase编号: 718296
• 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)C(C)(C)C)c1c(CN2CCC(CNC(=O)C)CC2)cccc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C23H32N4O2/c1-16(28)24-14-17-9-11-27(12-10-17)15-18-7-5-6-8-19(18)22-25-20(23(2,3)4)13-21(29)26-22/h5-8,13,17H,9-12,14-15H2,1-4H3,(H,24,28)(H,25,26,29)
• InChIKey: YDEWOWHIRFLGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.268117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8462681
• LogD (pH = 7.4): 0.8183618
• Log P: 1.7963529
• 摩尔折射率: 117.4193 cm^3
• 极化性: 44.588787 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.58
• LOG S: -3.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6