1-[(3,5-dimethylphenyl)methyl]-4-[2-(ethylsulfanyl)propanoyl]piperazin-2-one

• ChemBase编号: 336890
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)C(SCC)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCSC(C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H26N2O2S/c1-5-23-15(4)18(22)20-7-6-19(17(21)12-20)11-16-9-13(2)8-14(3)10-16/h8-10,15H,5-7,11-12H2,1-4H3
• InChIKey: GKZBWINBFMMGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(ethylsulfanyl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(ethylsulfanyl)propanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[2-(ethylthio)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.415453
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5506165
• LogD (pH = 7.4): 2.5506165
• Log P: 2.5506165
• 摩尔折射率: 96.4574 cm^3
• 极化性: 37.0217 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5