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

• ChemBase编号: 649298
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H25N7O/c1-14(2)26-11-9-21-19(26)17-7-5-10-25(13-17)20(28)16-6-4-8-18(12-16)27-15(3)22-23-24-27/h4,6,8-9,11-12,14,17H,5,7,10,13H2,1-3H3
• InChIKey: QJMQUVXORVXSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 3-(1-isopropylimidazol-2-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• 别名: 3-(1-isopropyl-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): 1.2039106
• LogD (pH = 7.4): 1.8315803
• Log P: 1.8589907
• 摩尔折射率: 109.4072 cm^3
• 极化性: 40.5896 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: 0.69
• LOG S: -2.56
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4