(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 524821
• 分子式: C13H16ClF3N2O2
• 平均质量: 324.7265496
• 单一同位素质量: 324.0852401
• SMILES: c1(c(N2C[C@H]([C@@](CC2)(O)CC)O)ncc(c1)Cl)C(F)(F)F
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1ncc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H16ClF3N2O2/c1-2-12(21)3-4-19(7-10(12)20)11-9(13(15,16)17)5-8(14)6-18-11/h5-6,10,20-21H,2-4,7H2,1H3/t10-,12-/m1/s1
• InChIKey: BTUSIVOWUGLMSX-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3670864
• LogD (pH = 7.4): 2.370784
• Log P: 2.370832
• 摩尔折射率: 73.4053 cm^3
• 极化性: 27.182217 Å^3
• 极化表面积: 56.59 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: 3.58
• LOG S: -4.62
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3