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

• ChemBase编号: 510641
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H22N4O2/c1-3-14-9-13(10-15(22)19-14)17(23)21-7-4-5-12(11-21)16-18-6-8-20(16)2/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,19,22)
• InChIKey: BUYZFHYWZLJLAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.937931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21158387
• LogD (pH = 7.4): 0.43990484
• Log P: 0.47080082
• 摩尔折射率: 89.9376 cm^3
• 极化性: 33.332104 Å^3
• 极化表面积: 67.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.67
• 极化表面积: 70.99 Å^2