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

• ChemBase编号: 415663
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN5O/c21-17-8-2-1-6-16(17)13-25-14-18(23-24-25)20(27)26-11-4-3-9-19(26)15-7-5-10-22-12-15/h1-2,5-8,10,12,14,19H,3-4,9,11,13H2
• InChIKey: SUAUJVLROPJGAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9195955
• LogD (pH = 7.4): 2.9872289
• Log P: 2.9881818
• 摩尔折射率: 110.9151 cm^3
• 极化性: 37.31293 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.09
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4