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

• ChemBase编号: 828701
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O2/c1-12(2)10-23-16(25)9-15-17(26)22-6-7-24(15)11-13-4-3-5-14(8-13)18(19,20)21/h3-5,8,12,15H,6-7,9-11H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: HVEBKQMCTZSVST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7259245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8527597
• LogD (pH = 7.4): 2.0993967
• Log P: 2.1036718
• 摩尔折射率: 92.4013 cm^3
• 极化性: 34.88747 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.3
• LOG S: -3.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7