4-[2-(4-{2-[4-(methylsulfanyl)phenyl]acetyl}morpholin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 415846
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C(CC(=O)N2CC(=O)NCC2)COCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCOCC1CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H25N3O4S/c1-27-16-4-2-14(3-5-16)10-19(25)22-8-9-26-13-15(22)11-18(24)21-7-6-20-17(23)12-21/h2-5,15H,6-13H2,1H3,(H,20,23)
• InChIKey: DUZROCMTTUGVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{2-[4-(methylsulfanyl)phenyl]acetyl}morpholin-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-(4-{2-[4-(methylsulfanyl)phenyl]acetyl}morpholin-3-yl)acetyl]piperazin-2-one
• 别名: 4-[(4-{[4-(methylthio)phenyl]acetyl}-3-morpholinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.953678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2005153
• LogD (pH = 7.4): -0.20051534
• Log P: -0.20051524
• 摩尔折射率: 103.7189 cm^3
• 极化性: 40.214108 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5