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

• ChemBase编号: 476262
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(c1c(n(nc1C)c1ccccc1)C)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H23N3O4S/c1-12-17(13(2)20(18-12)15-6-4-3-5-7-15)25(23,24)19-9-8-14(11-21)16(22)10-19/h3-7,14,16,21-22H,8-11H2,1-2H3/t14-,16-/m1/s1
• InChIKey: GUZQNTMPYPGXCK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(3,5-dimethyl-1-phenylpyrazol-4-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(3,5-dimethyl-1-phenyl-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): 0.18863916
• LogD (pH = 7.4): 0.18869147
• Log P: 0.18869218
• 摩尔折射率: 95.9172 cm^3
• 极化性: 37.803078 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: 1.4
• LOG S: -3.06
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3