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

• ChemBase编号: 612870
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O2/c1-3-22(2)15(24)10-14-16(25)21-7-8-23(14)11-12-5-4-6-13(9-12)17(18,19)20/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: IWUQETLGUOYSOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.670459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1509384
• LogD (pH = 7.4): 1.4346879
• Log P: 1.4398527
• 摩尔折射率: 88.3024 cm^3
• 极化性: 33.069073 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6