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

• ChemBase编号: 834954
• 分子式: C20H28F3N3O3
• 平均质量: 415.4498296
• 单一同位素质量: 415.20827643
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C(C)C
• InChI: InChI=1S/C20H28F3N3O3/c1-14(2)26(10-11-29-3)18(27)12-17-19(28)24-8-9-25(17)13-15-6-4-5-7-16(15)20(21,22)23/h4-7,14,17H,8-13H2,1-3H3,(H,24,28)
• InChIKey: KCXAKTQZRRGRGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8017025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4670295
• LogD (pH = 7.4): 1.8029145
• Log P: 1.8094522
• 摩尔折射率: 103.7647 cm^3
• 极化性: 39.279716 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -1.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6