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

• ChemBase编号: 479445
• 分子式: C24H24F2N2O4
• 平均质量: 442.4551664
• 单一同位素质量: 442.1704137
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)Oc1ccc(F)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F
• InChI: InChI=1S/C24H24F2N2O4/c1-27-21(29)14-24(23(27)31,16-3-2-4-18(26)13-16)15-22(30)28-11-9-20(10-12-28)32-19-7-5-17(25)6-8-19/h2-8,13,20H,9-12,14-15H2,1H3
• InChIKey: RKWWBCZDSBVJIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1653605
• LogD (pH = 7.4): 2.1653605
• Log P: 2.1653605
• 摩尔折射率: 112.6476 cm^3
• 极化性: 43.151703 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -5.61
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5