4-(1H-imidazol-2-yl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine

• ChemBase编号: 332519
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N7O/c1-13-21-22-23-25(13)12-14-2-4-16(5-3-14)18(26)24-10-6-15(7-11-24)17-19-8-9-20-17/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,19,20)
• InChIKey: JVALVAIRPWCZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0042824373
• LogD (pH = 7.4): 0.727292
• Log P: 0.77253884
• 摩尔折射率: 110.6514 cm^3
• 极化性: 36.255436 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.24
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4