(3S,4R)-4-methyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidine-3,4-diol

• ChemBase编号: 570726
• 分子式: C13H17F3N2O2
• 平均质量: 290.2814896
• 单一同位素质量: 290.12421245
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)O)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H17F3N2O2/c1-8-5-9(13(14,15)16)6-11(17-8)18-4-3-12(2,20)10(19)7-18/h5-6,10,19-20H,3-4,7H2,1-2H3/t10-,12+/m0/s1
• InChIKey: GIINBOCMFYYXJA-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.096440695
• LogD (pH = 7.4): 1.2673436
• Log P: 1.375635
• 摩尔折射率: 68.668 cm^3
• 极化性: 25.124443 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.0
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2