1-(cyclohexylmethyl)-3-{2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 506430
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(CO)CCC1)c1ccccc1)CC1CCCCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C25H34N2O4/c28-18-20-10-7-13-26(16-20)22(29)14-25(21-11-5-2-6-12-21)15-23(30)27(24(25)31)17-19-8-3-1-4-9-19/h2,5-6,11-12,19-20,28H,1,3-4,7-10,13-18H2
• InChIKey: ZGHMUISCBYQPBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1622455
• LogD (pH = 7.4): 2.1622458
• Log P: 2.1622458
• 摩尔折射率: 118.4191 cm^3
• 极化性: 46.246513 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: 2.55
• LOG S: -5.29
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6