2-{2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 390695
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H25N5O2/c1-13-5-6-17-16(10-13)14(2)19(24-17)21(28)26-8-3-4-15(11-26)20-23-7-9-25(20)12-18(22)27/h5-7,9-10,15,24H,3-4,8,11-12H2,1-2H3,(H2,22,27)
• InChIKey: ZQPOWBCVYTULFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.74023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0122846
• LogD (pH = 7.4): 1.6171386
• Log P: 1.6417652
• 摩尔折射率: 107.8174 cm^3
• 极化性: 41.672123 Å^3
• 极化表面积: 97.01 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: 2
• Log P: -0.21
• LOG S: -3.1
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 4