2-(4-fluoro-2-methylbenzenesulfonamido)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 529424
• 分子式: C14H20FN3O4S
• 平均质量: 345.3897032
• 单一同位素质量: 345.11585536
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CNS(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C14H20FN3O4S/c1-9-6-10(15)2-3-13(9)23(21,22)17-8-14(20)18-11-4-5-16-7-12(11)19/h2-3,6,11-12,16-17,19H,4-5,7-8H2,1H3,(H,18,20)/t11-,12-/m1/s1
• InChIKey: KHYPFVCPEJZVGJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylbenzenesulfonamido)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(4-fluoro-2-methylbenzenesulfonamido)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: N~2~-[(4-fluoro-2-methylphenyl)sulfonyl]-N~1~-[(3R*,4R*)-3-hydroxypiperidin-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 10.049957
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.8481352
• LogD (pH = 7.4): -2.671772
• Log P: -1.0630113
• 摩尔折射率: 82.4272 cm^3
• 极化性: 32.70104 Å^3
• 极化表面积: 107.53 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: 4
• Log P: -0.27
• LOG S: -2.8
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4