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

• ChemBase编号: 452151
• 分子式: C24H24ClFN2O4
• 平均质量: 458.9097632
• 单一同位素质量: 458.14086316
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(Oc2cc(Cl)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Clc1cccc(c1)OC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F
• InChI: InChI=1S/C24H24ClFN2O4/c1-27-21(29)14-24(23(27)31,16-4-2-6-18(26)12-16)15-22(30)28-10-8-19(9-11-28)32-20-7-3-5-17(25)13-20/h2-7,12-13,19H,8-11,14-15H2,1H3
• InChIKey: NTWVBRMFBVVJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(3-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(3-chlorophenoxy)-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): 2.6267033
• LogD (pH = 7.4): 2.6267033
• Log P: 2.6267033
• 摩尔折射率: 117.236 cm^3
• 极化性: 45.336765 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: 3.11
• LOG S: -6.0
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5