N-methyl-N-[(4-methylphenyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 357615
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(cc1)C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O2/c1-16-7-9-17(10-8-16)14-28(2)21(30)13-20-22(31)27-11-12-29(20)15-18-5-3-4-6-19(18)23(24,25)26/h3-10,20H,11-15H2,1-2H3,(H,27,31)
• InChIKey: LDXVUEQTKXIZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methylphenyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methylphenyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-N-(4-methylbenzyl)-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.762923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9323606
• LogD (pH = 7.4): 3.313067
• Log P: 3.3209393
• 摩尔折射率: 113.2076 cm^3
• 极化性: 42.47187 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.39
• LOG S: -1.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6