2-{2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 708922
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-23-16-7-3-2-5-14(16)11-17(23)20(27)25-9-4-6-15(12-25)19-22-8-10-24(19)13-18(21)26/h2-3,5,7-8,10-11,15H,4,6,9,12-13H2,1H3,(H2,21,26)
• InChIKey: SPNMZSOTOQKQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1-methylindole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.460599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20911795
• LogD (pH = 7.4): 0.8139721
• Log P: 0.83859855
• 摩尔折射率: 102.6317 cm^3
• 极化性: 39.905575 Å^3
• 极化表面积: 86.15 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: 3
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.55
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 4