4-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 658122
• 分子式: C18H19F3N2
• 平均质量: 320.3520696
• 单一同位素质量: 320.15003328
• SMILES: C(c1ccc(CN2CCC(CC2)c2ccncc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CN1CCC(CC1)c1ccncc1)(F)F
• InChI: InChI=1S/C18H19F3N2/c19-18(20,21)17-3-1-14(2-4-17)13-23-11-7-16(8-12-23)15-5-9-22-10-6-15/h1-6,9-10,16H,7-8,11-13H2
• InChIKey: YSOQYMRWIXCOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyridine
• 别名: 4-{1-[4-(trifluoromethyl)benzyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.62070036
• LogD (pH = 7.4): 2.3965132
• Log P: 3.8460078
• 摩尔折射率: 85.2031 cm^3
• 极化性: 31.735847 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.72
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4