2-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 642879
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1(c2nc(C(=O)N3CCC(Cc4c(F)cccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN5O/c21-17-5-2-1-4-16(17)12-15-8-10-25(11-9-15)20(27)18-6-3-7-19(24-18)26-13-22-23-14-26/h1-7,13-15H,8-12H2
• InChIKey: BXGKUBSNAWMZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-{[4-(2-fluorobenzyl)piperidin-1-yl]carbonyl}-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6949446
• LogD (pH = 7.4): 2.695045
• Log P: 2.6950462
• 摩尔折射率: 112.482 cm^3
• 极化性: 37.32988 Å^3
• 极化表面积: 63.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 63.91 Å^2