methyl 2-[N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetate

• ChemBase编号: 677232
• 分子式: C18H22F3N3O4
• 平均质量: 401.3801896
• 单一同位素质量: 401.15624086
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H22F3N3O4/c1-23(11-16(26)28-2)15(25)9-14-17(27)22-7-8-24(14)10-12-5-3-4-6-13(12)18(19,20)21/h3-6,14H,7-11H2,1-2H3,(H,22,27)
• InChIKey: KNSSYFBYWGKTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetate
• IUPAC传统名: methyl 2-[N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetate
• 别名: methyl N-methyl-N-({3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetyl)glycinate

理论计算性质

JChem

• Acid pKa: 12.559837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3158288
• LogD (pH = 7.4): 0.6989545
• Log P: 0.7069221
• 摩尔折射率: 94.4075 cm^3
• 极化性: 35.807823 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.61
• LOG S: -0.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6