6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one

• ChemBase编号: 346739
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(C(=O)CN(C(=O)c2ccncc2)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)C(=O)c1ccncc1
• InChI: InChI=1S/C18H19N3O2S/c1-13-11-20(18(23)14-7-9-19-10-8-14)12-17(22)21(13)15-5-3-4-6-16(15)24-2/h3-10,13H,11-12H2,1-2H3
• InChIKey: WZQLWCNSAGWKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
• 别名: 4-isonicotinoyl-6-methyl-1-[2-(methylthio)phenyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.247018
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7004428
• LogD (pH = 7.4): 1.7031496
• Log P: 1.7031844
• 摩尔折射率: 95.4594 cm^3
• 极化性: 36.42217 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2