5,6-dimethyl-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 734408
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H22N4O3/c1-11-9-14(17(24)20-12(11)2)18(25)22-7-4-5-13(10-22)15(23)16-19-6-8-21(16)3/h6,8-9,13H,4-5,7,10H2,1-3H3,(H,20,24)
• InChIKey: VOFRZPJRDCTDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-({3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.00261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13976382
• LogD (pH = 7.4): 0.15565217
• Log P: 0.15595657
• 摩尔折射率: 95.21 cm^3
• 极化性: 35.26233 Å^3
• 极化表面积: 84.3 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: -0.31
• LOG S: -2.74
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3