1-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)piperazin-2-one

• ChemBase编号: 850294
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)CN(C(=O)c2c(ccs2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1sccc1C
• InChI: InChI=1S/C17H18N2O2S/c1-12-5-3-4-6-14(12)19-9-8-18(11-15(19)20)17(21)16-13(2)7-10-22-16/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: KMXVBCQBNFHBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-[(3-methyl-2-thienyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28929
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8157887
• LogD (pH = 7.4): 2.8157887
• Log P: 2.8157887
• 摩尔折射率: 87.4109 cm^3
• 极化性: 32.79292 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2