1-ethyl-5-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidin-2-one

• ChemBase编号: 386751
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C1CN(C(=O)CC1)CC)C2
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N4O3/c1-3-24-12-15(6-9-19(24)26)21(27)25-11-10-17-18(13-25)23-20(22-17)14-4-7-16(28-2)8-5-14/h4-5,7-8,15H,3,6,9-13H2,1-2H3,(H,22,23)
• InChIKey: MWAISYAJROIMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidin-2-one
• IUPAC传统名: 1-ethyl-5-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidin-2-one
• 别名: 1-ethyl-5-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.804601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4887786
• LogD (pH = 7.4): 0.74564856
• Log P: 0.750267
• 摩尔折射率: 116.1132 cm^3
• 极化性: 41.13911 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.35
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4