(3S,4R)-4-methyl-1-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}piperidine-3,4-diol

• ChemBase编号: 481776
• 分子式: C15H20F3NO2
• 平均质量: 303.3200096
• 单一同位素质量: 303.14461355
• SMILES: C(c1cc(CN2C[C@@H]([C@@](CC2)(O)C)O)c(cc1)C)(F)(F)F
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C15H20F3NO2/c1-10-3-4-12(15(16,17)18)7-11(10)8-19-6-5-14(2,21)13(20)9-19/h3-4,7,13,20-21H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VKJVJSKCDGUCLP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[2-methyl-5-(trifluoromethyl)benzyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26201075
• LogD (pH = 7.4): 1.882445
• Log P: 2.2142541
• 摩尔折射率: 75.0752 cm^3
• 极化性: 28.09899 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.07
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3