(4S)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 403756
• 分子式: C16H21F4NO
• 平均质量: 319.3376528
• 单一同位素质量: 319.15592718
• SMILES: C(c1cc(c(CN2CC([C@](CC2)(O)C)(C)C)cc1)F)(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CN1CC[C@](C(C1)(C)C)(C)O)C(F)(F)F
• InChI: InChI=1S/C16H21F4NO/c1-14(2)10-21(7-6-15(14,3)22)9-11-4-5-12(8-13(11)17)16(18,19)20/h4-5,8,22H,6-7,9-10H2,1-3H3/t15-/m0/s1
• InChIKey: LUHAFKAGQHWORG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[2-fluoro-4-(trifluoromethyl)benzyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2118057
• LogD (pH = 7.4): 2.9464493
• Log P: 3.5055044
• 摩尔折射率: 77.9126 cm^3
• 极化性: 29.093388 Å^3
• 极化表面积: 23.47 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: 2.95
• LOG S: -3.04
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3