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

• ChemBase编号: 626477
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C18H24F3N3O3/c1-17(2,11-25)23-15(26)9-14-16(27)22-6-7-24(14)10-12-4-3-5-13(8-12)18(19,20)21/h3-5,8,14,25H,6-7,9-11H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: DDCGOYMBSSRXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652458
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6414292
• LogD (pH = 7.4): 0.8627031
• Log P: 0.86641836
• 摩尔折射率: 94.0064 cm^3
• 极化性: 35.576733 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.16
• LOG S: -1.88
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6