N-[3-(pyrrolidine-1-carbonyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]acetamide

• ChemBase编号: 401114
• 分子式: C22H24F3N3O3
• 平均质量: 435.4394696
• 单一同位素质量: 435.1769763
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1ccc(OC(F)(F)F)cc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc(cc2)OC(F)(F)F)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24F3N3O3/c1-15(29)27-19-11-17(10-18(12-19)21(30)28-8-2-3-9-28)14-26-13-16-4-6-20(7-5-16)31-22(23,24)25/h4-7,10-12,26H,2-3,8-9,13-14H2,1H3,(H,27,29)
• InChIKey: PZPWLVGMEARQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyrrolidine-1-carbonyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]acetamide
• IUPAC传统名: N-[3-(pyrrolidine-1-carbonyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]acetamide
• 别名: N-[3-(1-pyrrolidinylcarbonyl)-5-({[4-(trifluoromethoxy)benzyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1833532
• LogD (pH = 7.4): 2.9168718
• Log P: 3.6286795
• 摩尔折射率: 108.2647 cm^3
• 极化性: 41.244022 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: 2.28
• LOG S: -5.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7