4-(3-chlorothiophene-2-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 351679
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H17ClN2O2S/c1-12-2-4-13(5-3-12)10-19-7-8-20(11-15(19)21)17(22)16-14(18)6-9-23-16/h2-6,9H,7-8,10-11H2,1H3
• InChIKey: HPTUPPVCVKXHFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40311
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9729266
• LogD (pH = 7.4): 2.9729266
• Log P: 2.9729266
• 摩尔折射率: 92.0095 cm^3
• 极化性: 34.815872 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3