1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 493019
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCCCC1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1)c1ccccc1C)C
• InChI: InChI=1S/C22H31N3O3/c1-17-9-5-6-10-18(17)22(15-19(26)24-11-7-4-8-12-24)16-20(27)25(21(22)28)14-13-23(2)3/h5-6,9-10H,4,7-8,11-16H2,1-3H3
• InChIKey: FZLZRZOBJJBYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.588352
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2851968
• LogD (pH = 7.4): 0.46165943
• Log P: 1.6101775
• 摩尔折射率: 109.4329 cm^3
• 极化性: 42.274487 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.35
• LOG S: -2.5
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5