3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 755859
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O2/c1-10-9-11(2)19-15(21)13(10)16(22)20-7-3-12(4-8-20)14-17-5-6-18-14/h5-6,9,12H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,21)
• InChIKey: WATJEENAUNDJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.028054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.804012
• LogD (pH = 7.4): -0.08109086
• Log P: -0.03575463
• 摩尔折射率: 85.028 cm^3
• 极化性: 31.574717 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.37
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2