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

• ChemBase编号: 496803
• 分子式: C13H17ClN2O3
• 平均质量: 284.73868
• 单一同位素质量: 284.09277009
• SMILES: N1(C(=O)c2ncc(cc2)Cl)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C13H17ClN2O3/c1-2-13(19)5-6-16(8-11(13)17)12(18)10-4-3-9(14)7-15-10/h3-4,7,11,17,19H,2,5-6,8H2,1H3/t11-,13-/m1/s1
• InChIKey: MIEXEUZLLZXXIT-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47432458
• LogD (pH = 7.4): 0.47432435
• Log P: 0.4743248
• 摩尔折射率: 71.1893 cm^3
• 极化性: 27.64594 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: 0.48
• LOG S: -1.69
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2