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

• ChemBase编号: 515169
• 分子式: C23H28FN5O2S2
• 平均质量: 489.6291232
• 单一同位素质量: 489.16684538
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(CC2)NCCSc2n(ccn2)C)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCCSc1nccn1C
• InChI: InChI=1S/C23H28FN5O2S2/c1-28-15-11-26-23(28)32-16-12-25-19-9-13-29(14-10-19)21-4-2-3-20(17-21)27-33(30,31)22-7-5-18(24)6-8-22/h2-8,11,15,17,19,25,27H,9-10,12-14,16H2,1H3
• InChIKey: SMDFGHWRDRGVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-{3-[4-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}benzenesulfonamide
• 别名: 4-fluoro-N-{3-[4-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)-1-piperidinyl]phenyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.9367313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17756976
• LogD (pH = 7.4): 1.6937214
• Log P: 2.312191
• 摩尔折射率: 132.0675 cm^3
• 极化性: 50.926567 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.65
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8