1-(3-fluoropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 837483
• 分子式: C17H16F4N2O
• 平均质量: 340.3153528
• 单一同位素质量: 340.11987602
• SMILES: C(c1cc(C2(CCN(c3c(F)cncc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F4N2O/c18-14-11-22-7-4-15(14)23-8-5-16(24,6-9-23)12-2-1-3-13(10-12)17(19,20)21/h1-4,7,10-11,24H,5-6,8-9H2
• InChIKey: HNTGQKMYSIANAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(3-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.930257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1717124
• LogD (pH = 7.4): 2.815723
• Log P: 2.850469
• 摩尔折射率: 82.7463 cm^3
• 极化性: 30.082077 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.1
• LOG S: -4.33
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3