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

• ChemBase编号: 511843
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(CC1)OC)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC(CC1)OC)c1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-3-4-12-23-15-16-25(22(28)21(23)27)19(17-8-6-5-7-9-17)20(26)24-13-10-18(29-2)11-14-24/h5-9,18-19H,3-4,10-16H2,1-2H3
• InChIKey: NIQYRTJVLDGMFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1854498
• LogD (pH = 7.4): 1.1854498
• Log P: 1.1854498
• 摩尔折射率: 110.108 cm^3
• 极化性: 42.67073 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.31
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7