3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 683058
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C18H20FN7O/c19-15-7-5-13(6-8-15)3-4-14-2-1-9-25(11-14)18(27)16-10-20-22-17(16)26-12-21-23-24-26/h5-8,10,12,14H,1-4,9,11H2,(H,20,22)
• InChIKey: WMTDDULPKHZZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.996707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5882695
• LogD (pH = 7.4): 2.588285
• Log P: 2.5882864
• 摩尔折射率: 101.9926 cm^3
• 极化性: 36.073837 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5