3-fluoro-4-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine

• ChemBase编号: 508088
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: n1(c(nnc1)CC1CCN(c2c(F)cncc2)CC1)c1ccccc1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C19H20FN5/c20-17-13-21-9-6-18(17)24-10-7-15(8-11-24)12-19-23-22-14-25(19)16-4-2-1-3-5-16/h1-6,9,13-15H,7-8,10-12H2
• InChIKey: WJVMNNVYLBSDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-4-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-4-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7103575
• LogD (pH = 7.4): 2.3555062
• Log P: 2.3904004
• 摩尔折射率: 107.5227 cm^3
• 极化性: 36.259186 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.22
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4