1-[(3-methoxyphenyl)methyl]-4-(3-methylthiophene-2-carbonyl)piperazin-2-one

• ChemBase编号: 858872
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(OC)ccc2)CC1)c1c(ccs1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1sccc1C
• InChI: InChI=1S/C18H20N2O3S/c1-13-6-9-24-17(13)18(22)20-8-7-19(16(21)12-20)11-14-4-3-5-15(10-14)23-2/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: CQPOUSQMHRKYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403122
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2112107
• LogD (pH = 7.4): 2.2112107
• Log P: 2.2112107
• 摩尔折射率: 93.6679 cm^3
• 极化性: 35.41267 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: 1.82
• LOG S: -3.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4