4-fluoro-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 342494
• 分子式: C14H19FN2O4S
• 平均质量: 330.3750632
• 单一同位素质量: 330.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(cc1)F)N
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H19FN2O4S/c1-9-8-17(6-5-14(9,2)19)13(18)11-7-10(22(16,20)21)3-4-12(11)15/h3-4,7,9,19H,5-6,8H2,1-2H3,(H2,16,20,21)/t9-,14+/m1/s1
• InChIKey: RMEWVKAVAVEMIC-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-fluoro-3-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09789641
• LogD (pH = 7.4): 0.09521545
• Log P: 0.09793077
• 摩尔折射率: 80.083 cm^3
• 极化性: 31.040302 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.42
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 2