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

• ChemBase编号: 665727
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nnnc1)c1ccc(C(=O)N2C(CCn3c(ncc3)C)CCCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H23N7O/c1-15-20-10-13-24(15)12-9-17-4-2-3-11-25(17)19(27)16-5-7-18(8-6-16)26-14-21-22-23-26/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3
• InChIKey: LBIIFBJKLKPHEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29587695
• LogD (pH = 7.4): 1.0638028
• Log P: 1.3087472
• 摩尔折射率: 104.9235 cm^3
• 极化性: 38.833588 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: 1.59
• LOG S: -3.22
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5