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

• ChemBase编号: 574425
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2C(CCn3cncc3)CCCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H23N7O/c1-24-22-18(21-23-24)15-5-7-16(8-6-15)19(27)26-11-3-2-4-17(26)9-12-25-13-10-20-14-25/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3
• InChIKey: SLHQYODBRFGIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5600888
• LogD (pH = 7.4): 2.1346087
• Log P: 2.210653
• 摩尔折射率: 126.1261 cm^3
• 极化性: 38.832382 Å^3
• 极化表面积: 81.73 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: 0
• Log P: 0.88
• LOG S: -2.62
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5