1-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

• ChemBase编号: 538001
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(CC1)F)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC(CC1)F)c1ccccc1
• InChI: InChI=1S/C21H28FN3O3/c1-2-3-11-23-14-15-25(21(28)20(23)27)18(16-7-5-4-6-8-16)19(26)24-12-9-17(22)10-13-24/h4-8,17-18H,2-3,9-15H2,1H3
• InChIKey: AQJQEERBPJMLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4334152
• LogD (pH = 7.4): 1.4334152
• Log P: 1.4334152
• 摩尔折射率: 103.6647 cm^3
• 极化性: 39.85218 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -4.83
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6