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

• ChemBase编号: 759873
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O2/c1-2-13-9-12(10-14(21)19-13)16(22)20-7-3-11(4-8-20)15-17-5-6-18-15/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,18)(H,19,21)
• InChIKey: IXIDUIWCQMZVSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.933182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67704123
• LogD (pH = 7.4): 0.045858916
• Log P: 0.09121728
• 摩尔折射率: 85.1949 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.32
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3