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

• ChemBase编号: 704059
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C18H24F3N3O2/c1-3-23(4-2)16(25)11-15-17(26)22-8-9-24(15)12-13-6-5-7-14(10-13)18(19,20)21/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: TWONNWIQRJXKPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.738716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5213282
• LogD (pH = 7.4): 1.7918253
• Log P: 1.7966607
• 摩尔折射率: 93.051 cm^3
• 极化性: 34.88747 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: 0.88
• LOG S: -2.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7