2-{2-[1-(1-ethyl-1H-indole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 582307
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3c(n(cc3)CC)cc2)CC1)CC(=O)N
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C21H25N5O2/c1-2-24-9-7-16-13-17(3-4-18(16)24)21(28)25-10-5-15(6-11-25)20-23-8-12-26(20)14-19(22)27/h3-4,7-9,12-13,15H,2,5-6,10-11,14H2,1H3,(H2,22,27)
• InChIKey: XSGGJABQCWWACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1-ethyl-1H-indole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1-ethylindole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(1-ethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.574939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47590357
• LogD (pH = 7.4): 1.0933782
• Log P: 1.1194979
• 摩尔折射率: 107.6568 cm^3
• 极化性: 41.739674 Å^3
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.38
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 5