5-{3-[4-(4-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 528448
• 分子式: C26H31ClN2O3S
• 平均质量: 487.05394
• 单一同位素质量: 486.17439154
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCC(CC2)Oc2ccc(cc2)Cl)CCC(=O)N1
• InChI: InChI=1S/C26H31ClN2O3S/c1-33-23-8-2-19(3-9-23)18-26(14-10-24(30)28-26)15-11-25(31)29-16-12-22(13-17-29)32-21-6-4-20(27)5-7-21/h2-9,22H,10-18H2,1H3,(H,28,30)
• InChIKey: NMCNDPRWGVQXGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9456
• LogD (pH = 7.4): 3.9456005
• Log P: 3.9456005
• 摩尔折射率: 133.8878 cm^3
• 极化性: 52.24268 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7