3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 326340
• 分子式: C26H30N2O6
• 平均质量: 466.5262
• 单一同位素质量: 466.21038669
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(Oc2c(OC)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCC(CC2)Oc2ccccc2OC)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H30N2O6/c1-27-23(29)16-26(25(27)31,18-7-6-8-20(15-18)32-2)17-24(30)28-13-11-19(12-14-28)34-22-10-5-4-9-21(22)33-3/h4-10,15,19H,11-14,16-17H2,1-3H3
• InChIKey: NYACSLJGWFHGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.634472
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.564614
• LogD (pH = 7.4): 1.5646142
• Log P: 1.5646142
• 摩尔折射率: 125.1412 cm^3
• 极化性: 48.793808 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -4.45
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5