3-(3-fluorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 463552
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)C)c1cc(F)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O3/c1-13-6-8-22(9-7-13)17(24)12-19(11-16(23)21(2)18(19)25)14-4-3-5-15(20)10-14/h3-5,10,13H,6-9,11-12H2,1-2H3
• InChIKey: LYXZHVRLXIIUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-1-methyl-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5078325
• LogD (pH = 7.4): 1.5078326
• Log P: 1.5078326
• 摩尔折射率: 91.1376 cm^3
• 极化性: 35.007946 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -4.24
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3