1-(4-methylphenyl)-4-(5-methylthiophene-3-carbonyl)piperazin-2-one

• ChemBase编号: 611892
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)cc(sc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1csc(c1)C
• InChI: InChI=1S/C17H18N2O2S/c1-12-3-5-15(6-4-12)19-8-7-18(10-16(19)20)17(21)14-9-13(2)22-11-14/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: FYWBDWJAOKTTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-(5-methylthiophene-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(5-methylthiophene-3-carbonyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(5-methyl-3-thienyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.29494
• 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: 87.6419 cm^3
• 极化性: 32.790234 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: 2.2
• LOG S: -3.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2