2-[2-(1-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 766856
• 分子式: C19H22N8O2
• 平均质量: 394.43038
• 单一同位素质量: 394.18657198
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccc(n3nnnc3)cc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H22N8O2/c20-17(28)12-26-10-7-21-19(26)15-5-8-25(9-6-15)18(29)11-14-1-3-16(4-2-14)27-13-22-23-24-27/h1-4,7,10,13,15H,5-6,8-9,11-12H2,(H2,20,28)
• InChIKey: GMCUCIMTMUPWBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1857527
• LogD (pH = 7.4): -0.56827813
• Log P: -0.5421584
• 摩尔折射率: 107.9113 cm^3
• 极化性: 40.363956 Å^3
• 极化表面积: 124.82 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.65
• 极化表面积: 124.82 Å^2
• 可自由旋转的化学键: 6