(3R,4R)-1-(2-methanesulfonylethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 763453
• 分子式: C14H27NO4S
• 平均质量: 305.43348
• 单一同位素质量: 305.16607935
• SMILES: S(=O)(=O)(CCN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)CCS(=O)(=O)C
• InChI: InChI=1S/C14H27NO4S/c1-12-11-15(7-10-20(2,17)18)6-5-14(12,16)13-3-8-19-9-4-13/h12-13,16H,3-11H2,1-2H3/t12-,14+/m1/s1
• InChIKey: WAHXSSDMDICPND-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-methanesulfonylethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-methanesulfonylethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[2-(methylsulfonyl)ethyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6155345
• LogD (pH = 7.4): -1.1716708
• Log P: -0.9871993
• 摩尔折射率: 79.3793 cm^3
• 极化性: 32.104168 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -0.04
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4