(3R,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 853689
• 分子式: C12H16ClFN2O2
• 平均质量: 274.7190432
• 单一同位素质量: 274.08843366
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1ncc(cc1F)Cl
• InChI: InChI=1S/C12H16ClFN2O2/c1-2-12(18)3-4-16(7-10(12)17)11-9(14)5-8(13)6-15-11/h5-6,10,17-18H,2-4,7H2,1H3/t10-,12-/m1/s1
• InChIKey: XKFONLRBQKXWHI-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6355354
• LogD (pH = 7.4): 1.6356831
• Log P: 1.6356853
• 摩尔折射率: 67.648 cm^3
• 极化性: 25.64527 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: 1.61
• LOG S: -2.58
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2