4-(3-methoxy-5-methylthiophene-2-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 599096
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-4-6-15(7-5-13)11-20-8-9-21(12-17(20)22)19(23)18-16(24-3)10-14(2)25-18/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: PGWQGBAFSFUJRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403084
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8570716
• LogD (pH = 7.4): 2.8570716
• Log P: 2.8570716
• 摩尔折射率: 98.7242 cm^3
• 极化性: 37.17182 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4