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

• ChemBase编号: 457005
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC(c3n(ccn3)CC)CCC2)ccc1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H23N7O/c1-3-24-11-9-20-18(24)16-7-5-10-25(13-16)19(27)15-6-4-8-17(12-15)26-14(2)21-22-23-26/h4,6,8-9,11-12,16H,3,5,7,10,13H2,1-2H3
• InChIKey: PGYRXNYWROYQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[3-(5-methyl-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): 0.7735965
• LogD (pH = 7.4): 1.4133643
• Log P: 1.4424157
• 摩尔折射率: 104.9884 cm^3
• 极化性: 38.751434 Å^3
• 极化表面积: 81.73 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: 0
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4