4-[(5-acetylthiophen-3-yl)methyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 574456
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(sc1)C(=O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-9-21(16-5-4-6-17(8-16)24-3)19(23)11-20(13)10-15-7-18(14(2)22)25-12-15/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: UVBJFBIRGRFWDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91266
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.179496
• LogD (pH = 7.4): 2.247955
• Log P: 2.2489016
• 摩尔折射率: 98.2842 cm^3
• 极化性: 37.892612 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5