(4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 671412
• 分子式: C14H18F3NO
• 平均质量: 273.2940296
• 单一同位素质量: 273.13404886
• SMILES: C(c1c(CC2(CO)CCNCC2)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCNCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H18F3NO/c15-14(16,17)12-4-2-1-3-11(12)9-13(10-19)5-7-18-8-6-13/h1-4,18-19H,5-10H2
• InChIKey: CKQCZUCYLFZOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {4-[2-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094965
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7998014
• LogD (pH = 7.4): -0.10942794
• Log P: 2.420004
• 摩尔折射率: 68.3035 cm^3
• 极化性: 25.596453 Å^3
• 极化表面积: 32.26 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: 2
• Log P: 2.46
• LOG S: -2.29
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4