N-{3-[4-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 413377
• 分子式: C23H28FN5O2S
• 平均质量: 457.5641232
• 单一同位素质量: 457.19477438
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NCc3cn(nc3)c3cc(F)ccc3)CC2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H28FN5O2S/c1-2-32(30,31)27-21-6-4-7-22(14-21)28-11-9-20(10-12-28)25-15-18-16-26-29(17-18)23-8-3-5-19(24)13-23/h3-8,13-14,16-17,20,25,27H,2,9-12,15H2,1H3
• InChIKey: FDGMUCRXFOOZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{3-[4-({[1-(3-fluorophenyl)pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}ethanesulfonamide
• 别名: N-{3-[4-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-1-piperidinyl]phenyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.345894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5422015
• LogD (pH = 7.4): 0.8282959
• Log P: 2.3590255
• 摩尔折射率: 125.3893 cm^3
• 极化性: 48.628876 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.43
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6