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

• ChemBase编号: 665990
• 分子式: C18H23F3N4O3
• 平均质量: 400.3954296
• 单一同位素质量: 400.17222528
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNC(=O)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCNC(=O)C
• InChI: InChI=1S/C18H23F3N4O3/c1-12(26)22-6-7-23-16(27)10-15-17(28)24-8-9-25(15)11-13-4-2-3-5-14(13)18(19,20)21/h2-5,15H,6-11H2,1H3,(H,22,26)(H,23,27)(H,24,28)
• InChIKey: LOJJFIFPBYPFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.515564
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45040625
• LogD (pH = 7.4): -0.12503445
• Log P: -0.11876854
• 摩尔折射率: 96.0507 cm^3
• 极化性: 36.21198 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -1.07
• LOG S: -2.52
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8