2-{2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 653577
• 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)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-23-16-5-3-2-4-15(16)12-17(23)20(27)24-9-6-14(7-10-24)19-22-8-11-25(19)13-18(21)26/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H2,21,26)
• InChIKey: XAFZRLVHLNLPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1-methylindole-2-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.637562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.039096806
• LogD (pH = 7.4): 0.6565713
• Log P: 0.68269104
• 摩尔折射率: 102.7857 cm^3
• 极化性: 39.905666 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: -0.78
• LOG S: -2.51
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 4