(3S,4S)-4-methyl-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 604365
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc(n[nH]1)c1cscc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C14H17N3O3S/c1-14(20)3-4-17(7-12(14)18)13(19)11-6-10(15-16-11)9-2-5-21-8-9/h2,5-6,8,12,18,20H,3-4,7H2,1H3,(H,15,16)/t12-,14-/m0/s1
• InChIKey: VWSRTGHJWFWLLY-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine-3,4-diol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.15
• 极化表面积: 89.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.239146
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21719255
• LogD (pH = 7.4): 0.21119145
• Log P: 0.21728258
• 摩尔折射率: 79.8243 cm^3
• 极化性: 31.183466 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2