4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 780920
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(=O)C(CCSC)O)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C)O
• InChI: InChI=1S/C17H24N2O3S/c1-13-4-3-5-14(10-13)11-18-7-8-19(12-16(18)21)17(22)15(20)6-9-23-2/h3-5,10,15,20H,6-9,11-12H2,1-2H3
• InChIKey: YYHHHTGYSALOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[2-hydroxy-4-(methylthio)butanoyl]-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.141583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0047708
• LogD (pH = 7.4): 1.0047699
• Log P: 1.0047708
• 摩尔折射率: 92.9291 cm^3
• 极化性: 35.88381 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6