2-(3-fluorophenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 357238
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H20FN5O/c21-18-5-3-4-17(12-18)19-6-1-2-11-26(19)20(27)16-9-7-15(8-10-16)13-25-14-22-23-24-25/h3-5,7-10,12,14,19H,1-2,6,11,13H2
• InChIKey: GQHCHAOALAWLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 2-(3-fluorophenyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• 别名: 2-(3-fluorophenyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1524854
• LogD (pH = 7.4): 3.1524856
• Log P: 3.1524856
• 摩尔折射率: 113.6602 cm^3
• 极化性: 37.329723 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4