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

• ChemBase编号: 735304
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H22N4O2/c1-3-20-8-6-14(12-15(20)22)17(23)21-9-4-13(5-10-21)16-18-7-11-19(16)2/h6-8,11-13H,3-5,9-10H2,1-2H3
• InChIKey: TVAKJIKNMMNDQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5251089
• LogD (pH = 7.4): 0.13814878
• Log P: 0.17078225
• 摩尔折射率: 89.3938 cm^3
• 极化性: 33.33219 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.45
• LOG S: -2.42
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3