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

• ChemBase编号: 442753
• 分子式: C23H27F3N4O3
• 平均质量: 464.4806896
• 单一同位素质量: 464.2035254
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1ccc(OC(F)(F)F)cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc(CNCc2ccc(cc2)OC(F)(F)F)cc(c1)NC(=O)C
• InChI: InChI=1S/C23H27F3N4O3/c1-16(31)28-20-12-18(11-19(13-20)22(32)30-9-7-29(2)8-10-30)15-27-14-17-3-5-21(6-4-17)33-23(24,25)26/h3-6,11-13,27H,7-10,14-15H2,1-2H3,(H,28,31)
• InChIKey: FUORVEMSAXOLIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71317697
• LogD (pH = 7.4): 2.256818
• Log P: 3.0700016
• 摩尔折射率: 116.7738 cm^3
• 极化性: 44.596226 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.07
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7