N-[3-(piperidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]methanesulfonamide

• ChemBase编号: 614164
• 分子式: C22H26F3N3O3S
• 平均质量: 469.5203496
• 单一同位素质量: 469.16469737
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(c1cc(CNCc2cccc(c2)C(F)(F)F)cc(c1)NS(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C22H26F3N3O3S/c1-32(30,31)27-20-12-17(10-18(13-20)21(29)28-8-3-2-4-9-28)15-26-14-16-6-5-7-19(11-16)22(23,24)25/h5-7,10-13,26-27H,2-4,8-9,14-15H2,1H3
• InChIKey: UAOWFMDAKZHMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(piperidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]methanesulfonamide
• IUPAC传统名: N-[3-(piperidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]methanesulfonamide
• 别名: N-[3-(1-piperidinylcarbonyl)-5-({[3-(trifluoromethyl)benzyl]amino}methyl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.056078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18678643
• LogD (pH = 7.4): 1.9077377
• Log P: 2.3426878
• 摩尔折射率: 117.5893 cm^3
• 极化性: 44.659817 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -5.09
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6