2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 729724
• 分子式: C18H16F4N2O
• 平均质量: 352.3260528
• 单一同位素质量: 352.11987602
• SMILES: C(=O)(N1CCCCC1)c1cc(c2cc(C(F)(F)F)cc(c2)F)ncc1
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H16F4N2O/c19-15-9-13(8-14(11-15)18(20,21)22)16-10-12(4-5-23-16)17(25)24-6-2-1-3-7-24/h4-5,8-11H,1-3,6-7H2
• InChIKey: RAXKAWITEFBNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidine-1-carbonyl)pyridine
• 别名: 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(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): 3.9570692
• LogD (pH = 7.4): 3.957552
• Log P: 3.9575582
• 摩尔折射率: 85.8692 cm^3
• 极化性: 32.414677 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: 2.92
• LOG S: -4.26
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3