1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 448117
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(OC)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O5/c1-24(2)11-12-26-21(28)15-23(22(26)29,17-7-5-8-18(13-17)30-3)14-20(27)25-10-6-9-19(16-25)31-4/h5,7-8,13,19H,6,9-12,14-16H2,1-4H3
• InChIKey: KSHJFJQANMGBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3880665
• LogD (pH = 7.4): -0.6412103
• Log P: 0.50730777
• 摩尔折射率: 116.9676 cm^3
• 极化性: 45.587963 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.79
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5