1-(3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}benzoyl)-4-methylpiperidine

• ChemBase编号: 460648
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: [nH]1c2c(nc1CC)cc(c1cc(C(=O)N3CCC(CC3)C)ccc1)cn2
• Canonical SMILES: CCc1[nH]c2c(n1)cc(cn2)c1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H24N4O/c1-3-19-23-18-12-17(13-22-20(18)24-19)15-5-4-6-16(11-15)21(26)25-9-7-14(2)8-10-25/h4-6,11-14H,3,7-10H2,1-2H3,(H,22,23,24)
• InChIKey: RIJBLZLVSFGBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}benzoyl)-4-methylpiperidine
• IUPAC传统名: 1-(3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}benzoyl)-4-methylpiperidine
• 别名: 2-ethyl-6-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.317655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3140106
• LogD (pH = 7.4): 3.3154738
• Log P: 3.3154972
• 摩尔折射率: 102.5304 cm^3
• 极化性: 40.82347 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.85
• LOG S: -4.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3