N-{[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 767757
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C14H20N4O2/c1-10-13(8-15-9-17-10)14(20)18-5-3-12(4-6-18)7-16-11(2)19/h8-9,12H,3-7H2,1-2H3,(H,16,19)
• InChIKey: JZVBVSGDWYOFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}acetamide
• 别名: N-({1-[(4-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.159089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0302992
• LogD (pH = 7.4): -1.0302771
• Log P: -1.0302768
• 摩尔折射率: 75.8292 cm^3
• 极化性: 28.390615 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.14
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3