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

• ChemBase编号: 434552
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N4O2/c1-24(2)9-7-22-16(26)11-15-17(27)23-8-10-25(15)12-13-5-3-4-6-14(13)18(19,20)21/h3-6,15H,7-12H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: IMUMNHPKFZYHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.754624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.341769
• LogD (pH = 7.4): -0.26790282
• Log P: 0.8780132
• 摩尔折射率: 96.6762 cm^3
• 极化性: 36.41517 Å^3
• 极化表面积: 64.68 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: -3.36
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8