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

• ChemBase编号: 782226
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H20N2O4S/c1-12-10-20(19(24)17-8-7-16(26-17)13(2)22)11-18(23)21(12)14-5-4-6-15(9-14)25-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: CDWAIGJEKLANCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.123673
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7379366
• LogD (pH = 7.4): 1.7379366
• Log P: 1.7379366
• 摩尔折射率: 98.3974 cm^3
• 极化性: 37.426273 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.81
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3