4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 639473
• 分子式: C18H19FN2O4S
• 平均质量: 378.4178632
• 单一同位素质量: 378.10495632
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)cc1)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H19FN2O4S/c19-14-5-1-12(2-6-14)16-9-10-21(11-17(16)22)18(23)13-3-7-15(8-4-13)26(20,24)25/h1-8,16-17,22H,9-11H2,(H2,20,24,25)/t16-,17+/m0/s1
• InChIKey: JGTRFYWEVXSQPX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2941964
• LogD (pH = 7.4): 1.2931106
• Log P: 1.2942103
• 摩尔折射率: 95.3742 cm^3
• 极化性: 36.874344 Å^3
• 极化表面积: 100.7 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3