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

• ChemBase编号: 626608
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c22-19(27)14-26-11-9-23-21(26)16-4-3-10-25(13-16)20(28)8-7-15-12-24-18-6-2-1-5-17(15)18/h1-2,5-6,9,11-12,16,24H,3-4,7-8,10,13-14H2,(H2,22,27)
• InChIKey: GHMXTXSPVWOISF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.562213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49017248
• LogD (pH = 7.4): 1.0950288
• Log P: 1.1196554
• 摩尔折射率: 106.5099 cm^3
• 极化性: 42.036175 Å^3
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 6