2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 668338
• 分子式: C18H16F4N2O
• 平均质量: 352.3260528
• 单一同位素质量: 352.11987602
• SMILES: c1(C(=O)N2CCCCC2)c(c2c(C(F)(F)F)cc(cc2)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C18H16F4N2O/c19-12-6-7-13(15(11-12)18(20,21)22)16-14(5-4-8-23-16)17(25)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10H2
• InChIKey: YFVKPXTWJPFXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(piperidine-1-carbonyl)pyridine
• 别名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(piperidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9567504
• LogD (pH = 7.4): 3.957548
• Log P: 3.9575582
• 摩尔折射率: 85.8692 cm^3
• 极化性: 32.418865 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3