methyl (2R,4S)-1-(2,4-difluorobenzenesulfonyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 669008
• 分子式: C13H15F2NO5S
• 平均质量: 335.3237064
• 单一同位素质量: 335.06390003
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C13H15F2NO5S/c1-21-13(18)11-7-9(17)4-5-16(11)22(19,20)12-3-2-8(14)6-10(12)15/h2-3,6,9,11,17H,4-5,7H2,1H3/t9-,11+/m0/s1
• InChIKey: PWXAKCGFUNVFDW-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(2,4-difluorobenzenesulfonyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(2,4-difluorobenzenesulfonyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(2,4-difluorophenyl)sulfonyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.142982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46592584
• LogD (pH = 7.4): 0.4659258
• Log P: 0.46592584
• 摩尔折射率: 72.7654 cm^3
• 极化性: 28.834877 Å^3
• 极化表面积: 83.91 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: 1
• Log P: 0.72
• LOG S: -2.26
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3