1-[(3,5-dimethylphenyl)methyl]-4-[2-(propan-2-ylsulfanyl)acetyl]piperazin-2-one

• ChemBase编号: 569096
• 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)CSC(C)C)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: CC(SCC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H26N2O2S/c1-13(2)23-12-18(22)20-6-5-19(17(21)11-20)10-16-8-14(3)7-15(4)9-16/h7-9,13H,5-6,10-12H2,1-4H3
• InChIKey: VKODCFBKYJRNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(propan-2-ylsulfanyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(isopropylsulfanyl)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(isopropylthio)acetyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• LOG S: -4.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 3.01

JChem

• 摩尔折射率: 96.4315 cm^3
• 极化性: 37.021694 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
• Acid pKa: 19.415842
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2946494
• LogD (pH = 7.4): 2.2946494
• Log P: 2.2946494