N-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]acetamide

• ChemBase编号: 416529
• 分子式: C27H26F3N3O2
• 平均质量: 481.5094496
• 单一同位素质量: 481.19771175
• SMILES: N1(C(=O)c2cc(NC(=O)C)cc(c2)CNCc2ccc(C(F)(F)F)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc(cc2)C(F)(F)F)cc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H26F3N3O2/c1-18(34)32-25-13-20(16-31-15-19-6-8-24(9-7-19)27(28,29)30)12-23(14-25)26(35)33-11-10-21-4-2-3-5-22(21)17-33/h2-9,12-14,31H,10-11,15-17H2,1H3,(H,32,34)
• InChIKey: RSKLFTNPUNRBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]acetamide
• 别名: N-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-({[4-(trifluoromethyl)benzyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.979664
• LogD (pH = 7.4): 3.7135088
• Log P: 4.4339805
• 摩尔折射率: 131.5493 cm^3
• 极化性: 48.17702 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -6.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6