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

• ChemBase编号: 845049
• 分子式: C26H32FN3O2S
• 平均质量: 469.6145832
• 单一同位素质量: 469.2199265
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCN(CC2)Cc2cccc(c2)F)CCC(=O)N1
• InChI: InChI=1S/C26H32FN3O2S/c1-33-23-7-5-20(6-8-23)18-26(11-9-24(31)28-26)12-10-25(32)30-15-13-29(14-16-30)19-21-3-2-4-22(27)17-21/h2-8,17H,9-16,18-19H2,1H3,(H,28,31)
• InChIKey: PQWSXUYIHMYQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.314441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5160644
• LogD (pH = 7.4): 3.3683026
• Log P: 3.4036393
• 摩尔折射率: 131.9779 cm^3
• 极化性: 50.880806 Å^3
• 极化表面积: 52.65 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: 4.04
• LOG S: -3.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7