(3R,4R)-4-ethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 355366
• 分子式: C14H19F3N2O2
• 平均质量: 304.3080696
• 单一同位素质量: 304.13986252
• SMILES: C(c1ncc(CN2C[C@H]([C@@](CC2)(O)CC)O)cc1)(F)(F)F
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O2/c1-2-13(21)5-6-19(9-12(13)20)8-10-3-4-11(18-7-10)14(15,16)17/h3-4,7,12,20-21H,2,5-6,8-9H2,1H3/t12-,13-/m1/s1
• InChIKey: XIWJDXAATCPCTI-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68881863
• LogD (pH = 7.4): 0.98326254
• Log P: 1.3915329
• 摩尔折射率: 72.0291 cm^3
• 极化性: 27.350445 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4