4-(5-acetylthiophene-3-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 627514
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)C(C2)C)cc(sc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H20N2O4S/c1-12-9-20(19(24)14-7-17(13(2)22)26-11-14)10-18(23)21(12)15-5-4-6-16(8-15)25-3/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: GVHYGHMIBBKBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-3-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-(5-acetylthiophene-3-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-[(5-acetyl-3-thienyl)carbonyl]-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.144724
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6054972
• LogD (pH = 7.4): 1.6054971
• Log P: 1.6054972
• 摩尔折射率: 98.6133 cm^3
• 极化性: 37.42084 Å^3
• 极化表面积: 66.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.77
• 极化表面积: 66.92 Å^2