(3S,4R)-1-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 537000
• 分子式: C20H25NO4S
• 平均质量: 375.4818
• 单一同位素质量: 375.15042929
• SMILES: S(=O)(=O)(Cc1c(CN2C[C@H]([C@H](CC2)CO)O)cccc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccccc1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H25NO4S/c22-14-17-10-11-21(13-20(17)23)12-16-6-4-5-7-18(16)15-26(24,25)19-8-2-1-3-9-19/h1-9,17,20,22-23H,10-15H2/t17-,20-/m1/s1
• InChIKey: FRWSSFYPXVRSOV-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{2-[(phenylsulfonyl)methyl]benzyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.450717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46928275
• LogD (pH = 7.4): 1.339746
• Log P: 1.3769269
• 摩尔折射率: 102.9389 cm^3
• 极化性: 40.819763 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.69
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6