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

• ChemBase编号: 706399
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-14-17(16-6-2-3-7-18(16)24-14)11-20(28)25-9-4-5-15(12-25)21-23-8-10-26(21)13-19(22)27/h2-3,6-8,10,15,24H,4-5,9,11-13H2,1H3,(H2,22,27)
• InChIKey: LBRPJMSBQRXFOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.587685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24516521
• LogD (pH = 7.4): 0.8500214
• Log P: 0.87464803
• 摩尔折射率: 107.0586 cm^3
• 极化性: 41.955723 Å^3
• 极化表面积: 97.01 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: 2
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 5