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

• ChemBase编号: 791383
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cscc1
• InChI: InChI=1S/C12H17NO3S/c1-2-12(16)4-5-13(7-10(12)14)11(15)9-3-6-17-8-9/h3,6,8,10,14,16H,2,4-5,7H2,1H3/t10-,12-/m1/s1
• InChIKey: SACWZNCEJWEEAD-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4825441
• LogD (pH = 7.4): 0.4825437
• Log P: 0.48254418
• 摩尔折射率: 66.0192 cm^3
• 极化性: 25.294615 Å^3
• 极化表面积: 60.77 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: 0.47
• LOG S: -1.46
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2