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

• ChemBase编号: 371795
• 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)N2CC(c3n(ccn3)CC)CCC2)cc1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H23N7O/c1-3-25-12-10-20-18(25)16-5-4-11-26(13-16)19(27)15-8-6-14(7-9-15)17-21-23-24(2)22-17/h6-10,12,16H,3-5,11,13H2,1-2H3
• InChIKey: JRVJKZVSGHQOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-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): 1.7367119
• LogD (pH = 7.4): 2.4088316
• Log P: 2.4384823
• 摩尔折射率: 126.191 cm^3
• 极化性: 38.75198 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: 0.77
• LOG S: -2.52
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4