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

• ChemBase编号: 687093
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H20FN5/c20-17-5-3-15(4-6-17)13-24-10-7-18(8-11-24)25-14-19(22-23-25)16-2-1-9-21-12-16/h1-6,9,12,14,18H,7-8,10-11,13H2
• InChIKey: NZKAMEVGXJZFMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.032077923
• LogD (pH = 7.4): 1.8192424
• Log P: 2.7296145
• 摩尔折射率: 106.2058 cm^3
• 极化性: 37.32657 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.56
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5