1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 478751
• 分子式: C21H27F3N4O3S
• 平均质量: 472.5242896
• 单一同位素质量: 472.1755964
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCc3ccc(OC(F)(F)F)cc3)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C21H27F3N4O3S/c1-27(2)32(29,30)26-18-5-7-19(8-6-18)28-13-11-17(12-14-28)25-15-16-3-9-20(10-4-16)31-21(22,23)24/h3-10,17,25-26H,11-15H2,1-2H3
• InChIKey: WMCAYGXSLMDMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine
• 别名: N,N-dimethyl-N'-[4-(4-{[4-(trifluoromethoxy)benzyl]amino}-1-piperidinyl)phenyl]sulfamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.73
• 极化表面积: 73.91 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.057796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.02887431
• LogD (pH = 7.4): 1.0753089
• Log P: 3.2450695
• 摩尔折射率: 113.5772 cm^3
• 极化性: 45.18436 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7