2-{2-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 415344
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H20N8O/c18-15(26)12-24-11-8-19-16(24)13-6-9-23(10-7-13)17-20-21-22-25(17)14-4-2-1-3-5-14/h1-5,8,11,13H,6-7,9-10,12H2,(H2,18,26)
• InChIKey: FXMYFGSSQKWBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(1-phenyl-1H-tetrazol-5-yl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.438213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.033674907
• LogD (pH = 7.4): 0.8515046
• Log P: 0.97197765
• 摩尔折射率: 98.89 cm^3
• 极化性: 36.513706 Å^3
• 极化表面积: 107.75 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.89
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5