2-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 465621
• 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)CCc2c[nH]c3c2cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c22-19(27)14-26-12-9-23-21(26)15-7-10-25(11-8-15)20(28)6-5-16-13-24-18-4-2-1-3-17(16)18/h1-4,9,12-13,15,24H,5-8,10-11,14H2,(H2,22,27)
• InChIKey: VADRBQCZVLASPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.502813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32015356
• LogD (pH = 7.4): 0.9376282
• Log P: 0.9637479
• 摩尔折射率: 106.6639 cm^3
• 极化性: 42.036266 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: 0.71
• LOG S: -2.57
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 6