6-methyl-1-[2-(methylsulfanyl)phenyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-one

• ChemBase编号: 403072
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: N1(C(=O)CN(CC1C)Cc1ccc(Oc2ncccn2)cc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H24N4O2S/c1-17-14-26(16-22(28)27(17)20-6-3-4-7-21(20)30-2)15-18-8-10-19(11-9-18)29-23-24-12-5-13-25-23/h3-13,17H,14-16H2,1-2H3
• InChIKey: KGUGVBARNZMFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-one
• 别名: 6-methyl-1-[2-(methylthio)phenyl]-4-[4-(2-pyrimidinyloxy)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.48759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4454346
• LogD (pH = 7.4): 3.8124049
• Log P: 3.819824
• 摩尔折射率: 120.1383 cm^3
• 极化性: 46.39573 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.06
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5