1-ethyl-4-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

• ChemBase编号: 428976
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1(C(=O)CN2C(=O)C(=O)N(CC2)CC)C(CC1)c1ccc(cc1)F
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c1-2-19-9-10-20(17(24)16(19)23)11-15(22)21-8-7-14(21)12-3-5-13(18)6-4-12/h3-6,14H,2,7-11H2,1H3
• InChIKey: QAAMTHBDKZXJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.376469
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13612022
• LogD (pH = 7.4): 0.13612023
• Log P: 0.13612023
• 摩尔折射率: 85.5452 cm^3
• 极化性: 32.506584 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.66
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4