(3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 601736
• 分子式: C13H16F2N2O3
• 平均质量: 286.2745464
• 单一同位素质量: 286.11289882
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)ncc(cc1F)F
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C13H16F2N2O3/c1-2-13(20)3-4-17(7-10(13)18)12(19)11-9(15)5-8(14)6-16-11/h5-6,10,18,20H,2-4,7H2,1H3/t10-,13-/m1/s1
• InChIKey: PYTFVUBXGZARLI-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15568398
• LogD (pH = 7.4): 0.15568353
• Log P: 0.155684
• 摩尔折射率: 66.8173 cm^3
• 极化性: 25.26185 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.03
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2