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

• ChemBase编号: 396416
• 分子式: C11H19N3O4S
• 平均质量: 289.35126
• 单一同位素质量: 289.1096271
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C11H19N3O4S/c1-2-13-6-10(5-12-13)19(17,18)14-4-3-9(8-15)11(16)7-14/h5-6,9,11,15-16H,2-4,7-8H2,1H3/t9-,11-/m1/s1
• InChIKey: GGRSLNMRNWITRM-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4433924
• LogD (pH = 7.4): -1.4433899
• Log P: -1.4433898
• 摩尔折射率: 81.4663 cm^3
• 极化性: 27.720509 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -0.52
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3