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

• ChemBase编号: 700012
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2C(c3cc(F)ccc3)CCCC2)cc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H20FN5O/c1-25-23-19(22-24-25)14-8-10-15(11-9-14)20(27)26-12-3-2-7-18(26)16-5-4-6-17(21)13-16/h4-6,8-11,13,18H,2-3,7,12H2,1H3
• InChIKey: LSSQSGYJCHKQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 2-(3-fluorophenyl)-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• 别名: 2-(3-fluorophenyl)-1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.165884
• LogD (pH = 7.4): 4.165884
• Log P: 4.165884
• 摩尔折射率: 124.1492 cm^3
• 极化性: 37.989197 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3