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

• ChemBase编号: 392458
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CN(C(=O)CCSCC)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: CCSCCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O2S/c1-4-23-10-7-17(21)20-9-8-19(18(22)13-20)12-16-6-5-14(2)15(3)11-16/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: XCWYRASOLIEVGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416945
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.426421
• LogD (pH = 7.4): 2.426421
• Log P: 2.426421
• 摩尔折射率: 96.5645 cm^3
• 极化性: 37.01776 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.97
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6