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

• ChemBase编号: 406085
• 分子式: C25H27FN2O5
• 平均质量: 454.4906832
• 单一同位素质量: 454.19040019
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(Oc2cc(F)ccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCC(CC2)Oc2cccc(c2)F)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H27FN2O5/c1-27-22(29)15-25(24(27)31,20-8-3-4-9-21(20)32-2)16-23(30)28-12-10-18(11-13-28)33-19-7-5-6-17(26)14-19/h3-9,14,18H,10-13,15-16H2,1-2H3
• InChIKey: LQDPTCBTNDJPGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8649873
• LogD (pH = 7.4): 1.8649874
• Log P: 1.8649874
• 摩尔折射率: 118.8944 cm^3
• 极化性: 45.96316 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.96
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5