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

• ChemBase编号: 697752
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O2/c1-11(2)22-15(24)9-14-16(25)21-6-7-23(14)10-12-4-3-5-13(8-12)17(18,19)20/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: YRIJBLIEPWZBLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.654769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3959343
• LogD (pH = 7.4): 1.6287827
• Log P: 1.6327517
• 摩尔折射率: 87.8245 cm^3
• 极化性: 33.069073 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6