(3-ethyl-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 338348
• 分子式: C16H21F4NO
• 平均质量: 319.3376528
• 单一同位素质量: 319.15592718
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1CC(CO)(CCC1)CC)F
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H21F4NO/c1-2-15(11-22)6-3-7-21(10-15)9-12-4-5-14(17)13(8-12)16(18,19)20/h4-5,8,22H,2-3,6-7,9-11H2,1H3
• InChIKey: ZXAFTFAFBRRARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methanol
• 别名: {3-ethyl-1-[4-fluoro-3-(trifluoromethyl)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9073132
• LogD (pH = 7.4): 3.4445632
• Log P: 3.6923304
• 摩尔折射率: 78.1782 cm^3
• 极化性: 29.093157 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.31
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5