1-(2-methylphenyl)-4-{2-[4-(methylsulfanyl)phenyl]acetyl}piperazin-2-one

• ChemBase编号: 447109
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: N1(C(=O)CN(C(=O)Cc2ccc(SC)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H22N2O2S/c1-15-5-3-4-6-18(15)22-12-11-21(14-20(22)24)19(23)13-16-7-9-17(25-2)10-8-16/h3-10H,11-14H2,1-2H3
• InChIKey: UPFBITGPOQWZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{2-[4-(methylsulfanyl)phenyl]acetyl}piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-{2-[4-(methylsulfanyl)phenyl]acetyl}piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-{[4-(methylthio)phenyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300913
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9978685
• LogD (pH = 7.4): 2.9978685
• Log P: 2.9978685
• 摩尔折射率: 102.2901 cm^3
• 极化性: 39.293903 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4