4-fluoro-N-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzene-1-sulfonamide

• ChemBase编号: 315004
• 分子式: C23H26FN3O2S2
• 平均质量: 459.5998432
• 单一同位素质量: 459.14504731
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(CC2)NCCc2sccc2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C23H26FN3O2S2/c24-18-6-8-23(9-7-18)31(28,29)26-20-3-1-4-21(17-20)27-14-11-19(12-15-27)25-13-10-22-5-2-16-30-22/h1-9,16-17,19,25-26H,10-15H2
• InChIKey: QWUUZKBWBQZYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-[3-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• 别名: 4-fluoro-N-[3-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.9432564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2245127
• LogD (pH = 7.4): 2.5903914
• Log P: 3.208523
• 摩尔折射率: 124.0595 cm^3
• 极化性: 47.84993 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.29
• LOG S: -5.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7