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

• ChemBase编号: 322575
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(c2ccccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1ccccc1)c1ccccc1F)C
• InChI: InChI=1S/C27H32FN3O3/c1-29(2)15-16-31-25(33)18-27(26(31)34,22-12-6-7-13-23(22)28)17-24(32)30-14-8-11-21(19-30)20-9-4-3-5-10-20/h3-7,9-10,12-13,21H,8,11,14-19H2,1-2H3
• InChIKey: WXIXAYQWWYHLJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15713938
• LogD (pH = 7.4): 1.5897168
• Log P: 2.7382348
• 摩尔折射率: 129.1747 cm^3
• 极化性: 49.760986 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.75
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6