N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 597146
• 分子式: C16H20F3N3O4
• 平均质量: 375.3429096
• 单一同位素质量: 375.1405908
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccc(c(c1)C(F)(F)F)OCC
• InChI: InChI=1S/C16H20F3N3O4/c1-2-26-13-4-3-10(9-11(13)16(17,18)19)21-15(25)22-7-6-20-14(24)12(22)5-8-23/h3-4,9,12,23H,2,5-8H2,1H3,(H,20,24)(H,21,25)
• InChIKey: LYYIQIIIMLQSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.094715
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7067537
• LogD (pH = 7.4): 0.706746
• Log P: 0.7067538
• 摩尔折射率: 88.3141 cm^3
• 极化性: 32.347614 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6