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

• ChemBase编号: 375065
• 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(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H31ClN2O4/c1-32-22-4-2-3-5-23(22)33-21-12-16-29(17-13-21)25(31)11-15-26(14-10-24(30)28-26)18-19-6-8-20(27)9-7-19/h2-9,21H,10-18H2,1H3,(H,28,30)
• InChIKey: GKYZTHIRYRKVAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.536281
• 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: 49.893272 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: 3.03
• LOG S: -4.09
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7