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

• ChemBase编号: 467508
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(CC1)O)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC(CC1)O)c1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-2-3-11-22-14-15-24(21(28)20(22)27)18(16-7-5-4-6-8-16)19(26)23-12-9-17(25)10-13-23/h4-8,17-18,25H,2-3,9-15H2,1H3
• InChIKey: QRNBUCPDPOGPMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54232335
• LogD (pH = 7.4): 0.54232335
• Log P: 0.54232335
• 摩尔折射率: 105.3568 cm^3
• 极化性: 40.763615 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 0.54
• LOG S: -3.61
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6