4-(5-chlorothiophene-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 396832
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: N1(C(=O)c2sc(cc2)Cl)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C17H17ClN2O2S/c1-11-3-5-13(6-4-11)20-9-12(2)19(10-16(20)21)17(22)14-7-8-15(18)23-14/h3-8,12H,9-10H2,1-2H3
• InChIKey: WRLMIMMTOBOLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chlorothiophene-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-chlorothiophene-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5-chloro-2-thienyl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.282406
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.488983
• LogD (pH = 7.4): 3.488983
• Log P: 3.488983
• 摩尔折射率: 90.7532 cm^3
• 极化性: 34.837437 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2