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

• ChemBase编号: 347335
• 分子式: C26H31ClN2O4
• 平均质量: 470.98834
• 单一同位素质量: 470.19723516
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H31ClN2O4/c1-32-21-6-8-22(9-7-21)33-23-12-16-29(17-13-23)25(31)11-15-26(14-10-24(30)28-26)18-19-2-4-20(27)5-3-19/h2-9,23H,10-18H2,1H3,(H,28,30)
• InChIKey: IRKLKGPWDTWNBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1597116
• LogD (pH = 7.4): 3.1597118
• Log P: 3.1597123
• 摩尔折射率: 127.5921 cm^3
• 极化性: 49.89086 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: 3.38
• LOG S: -4.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7