(3S,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 627493
• 分子式: C11H19N3O4S
• 平均质量: 289.35126
• 单一同位素质量: 289.1096271
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C11H19N3O4S/c1-7-11(8(2)13-12-7)19(17,18)14-4-3-9(6-15)10(16)5-14/h9-10,15-16H,3-6H2,1-2H3,(H,12,13)/t9-,10-/m1/s1
• InChIKey: HUXVNWSRDPMRNB-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.981417
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.593125
• LogD (pH = 7.4): -1.5930557
• Log P: -1.5929424
• 摩尔折射率: 71.2429 cm^3
• 极化性: 27.648624 Å^3
• 极化表面积: 106.52 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: 5
• 质子供体: 3
• Log P: -0.39
• LOG S: -0.98
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 2