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

• ChemBase编号: 430912
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c1-26-8-6-21-15(24)10-14-16(25)22-5-7-23(14)11-12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14H,5-8,10-11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: VXMNWILNLLJACS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.597647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56147814
• LogD (pH = 7.4): 0.80811167
• Log P: 0.8123931
• 摩尔折射率: 89.7006 cm^3
• 极化性: 33.829063 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8