1-benzyl-3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 439649
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CO)CCCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C26H30N2O4/c1-19-9-5-6-13-22(19)26(15-23(30)27-14-8-7-12-21(27)18-29)16-24(31)28(25(26)32)17-20-10-3-2-4-11-20/h2-6,9-11,13,21,29H,7-8,12,14-18H2,1H3
• InChIKey: QYPRADZMHSPECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-benzyl-3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 1-benzyl-3-{2-[2-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.094398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6856709
• LogD (pH = 7.4): 2.685671
• Log P: 2.685671
• 摩尔折射率: 121.9889 cm^3
• 极化性: 47.275593 Å^3
• 极化表面积: 77.92 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: 3.47
• LOG S: -4.25
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6