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

• ChemBase编号: 745544
• 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)(c1ccc(cc1)Cl)O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCC(CC2)(O)c2ccc(cc2)Cl)CCC(=O)N1
• InChI: InChI=1S/C26H31ClN2O3S/c1-33-22-8-2-19(3-9-22)18-25(12-10-23(30)28-25)13-11-24(31)29-16-14-26(32,15-17-29)20-4-6-21(27)7-5-20/h2-9,32H,10-18H2,1H3,(H,28,30)
• InChIKey: PWNVWYKPZREKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2596903
• LogD (pH = 7.4): 3.2596905
• Log P: 3.2596908
• 摩尔折射率: 134.1301 cm^3
• 极化性: 52.185345 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.01
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6