(3R,4R)-4-ethyl-1-(2-ethylpyridine-4-carbonyl)piperidine-3,4-diol

• ChemBase编号: 758120
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C15H22N2O3/c1-3-12-9-11(5-7-16-12)14(19)17-8-6-15(20,4-2)13(18)10-17/h5,7,9,13,18,20H,3-4,6,8,10H2,1-2H3/t13-,15-/m1/s1
• InChIKey: OAAGLCGEUMURLI-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(2-ethylpyridine-4-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(2-ethylpyridine-4-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(2-ethylisonicotinoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3063255
• LogD (pH = 7.4): 0.31620777
• Log P: 0.3163358
• 摩尔折射率: 75.9749 cm^3
• 极化性: 29.2919 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.61
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3