methyl 4-[2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]butanoate

• ChemBase编号: 789037
• 分子式: C19H24F3N3O4
• 平均质量: 415.4067696
• 单一同位素质量: 415.17189092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O4/c1-29-17(27)7-4-8-23-16(26)11-15-18(28)24-9-10-25(15)12-13-5-2-3-6-14(13)19(20,21)22/h2-3,5-6,15H,4,7-12H2,1H3,(H,23,26)(H,24,28)
• InChIKey: UYWWWDYGFCKCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]butanoate
• IUPAC传统名: methyl 4-[2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]butanoate
• 别名: methyl 4-[({3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 12.511074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.677282
• LogD (pH = 7.4): 1.0026536
• Log P: 1.00892
• 摩尔折射率: 98.9652 cm^3
• 极化性: 37.619682 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -1.95
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8