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

• ChemBase编号: 467309
• 分子式: C21H27F2N3O3
• 平均质量: 407.4541864
• 单一同位素质量: 407.20204818
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(CC1)(F)F)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC(CC1)(F)F)c1ccccc1
• InChI: InChI=1S/C21H27F2N3O3/c1-2-3-11-24-14-15-26(20(29)19(24)28)17(16-7-5-4-6-8-16)18(27)25-12-9-21(22,23)10-13-25/h4-8,17H,2-3,9-15H2,1H3
• InChIKey: AUIVJQQWPSYWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(4,4-difluoropiperidin-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): 2.2939878
• LogD (pH = 7.4): 2.2939878
• Log P: 2.2939878
• 摩尔折射率: 103.2351 cm^3
• 极化性: 39.62818 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: 1.5
• LOG S: -4.88
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6