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

• ChemBase编号: 364722
• 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)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-14-17(16-4-2-3-5-18(16)24-14)12-20(28)25-9-6-15(7-10-25)21-23-8-11-26(21)13-19(22)27/h2-5,8,11,15,24H,6-7,9-10,12-13H2,1H3,(H2,22,27)
• InChIKey: ARQHSVOEXVQHAV-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-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(2-methyl-1H-indol-3-yl)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.52219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.075146295
• LogD (pH = 7.4): 0.6926209
• Log P: 0.7187406
• 摩尔折射率: 107.2126 cm^3
• 极化性: 41.955814 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: 0.66
• LOG S: -2.53
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 5