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

• ChemBase编号: 833557
• 分子式: C21H26F3N3O3S
• 平均质量: 457.5096496
• 单一同位素质量: 457.16469737
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NCc3cc(OC(F)(F)F)ccc3)CC2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H26F3N3O3S/c1-2-31(28,29)26-18-6-4-7-19(14-18)27-11-9-17(10-12-27)25-15-16-5-3-8-20(13-16)30-21(22,23)24/h3-8,13-14,17,25-26H,2,9-12,15H2,1H3
• InChIKey: HYTXEYBSEJERNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.385374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5783728
• LogD (pH = 7.4): 1.6555727
• Log P: 3.4912426
• 摩尔折射率: 109.8815 cm^3
• 极化性: 43.657864 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6