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

• ChemBase编号: 369695
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)OCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCC(CC2)OCc2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H30N2O5/c1-27-23(29)16-26(25(27)31,20-8-10-21(32-2)11-9-20)17-24(30)28-14-12-22(13-15-28)33-18-19-6-4-3-5-7-19/h3-11,22H,12-18H2,1-2H3
• InChIKey: WEUZNPQWLWCDFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637417
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7557333
• LogD (pH = 7.4): 1.7557334
• Log P: 1.7557334
• 摩尔折射率: 123.7819 cm^3
• 极化性: 48.108284 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -4.77
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6