(3S,4R)-4-methyl-1-(5-methylthiophene-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 435179
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H17NO3S/c1-8-3-4-9(17-8)11(15)13-6-5-12(2,16)10(14)7-13/h3-4,10,14,16H,5-7H2,1-2H3/t10-,12+/m0/s1
• InChIKey: STPMWEJWBFLFOO-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(5-methylthiophene-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(5-methylthiophene-2-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(5-methyl-2-thienyl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73832196
• LogD (pH = 7.4): 0.7383216
• Log P: 0.738322
• 摩尔折射率: 66.3356 cm^3
• 极化性: 25.223642 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.57
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1