5-benzyl-5-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 314980
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccccc2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-31-22-9-5-6-10-23(22)32-21-13-17-28(18-14-21)25(30)12-16-26(15-11-24(29)27-26)19-20-7-3-2-4-8-20/h2-10,21H,11-19H2,1H3,(H,27,29)
• InChIKey: AWRCGLBAMXNDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-benzyl-5-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-benzyl-5-{3-[4-(2-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.272083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.555667
• LogD (pH = 7.4): 2.5556674
• Log P: 2.5556676
• 摩尔折射率: 122.7873 cm^3
• 极化性: 48.01796 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.35
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7