1-(2-chlorophenyl)-4-(5-ethylthiophene-3-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 540580
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: N1(C(=O)CN(C(=O)c2cc(sc2)CC)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2O2S/c1-3-14-8-13(11-24-14)18(23)20-10-17(22)21(9-12(20)2)16-7-5-4-6-15(16)19/h4-8,11-12H,3,9-10H2,1-2H3
• InChIKey: IRPBROLLHXWGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-(5-ethylthiophene-3-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-(5-ethylthiophene-3-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-[(5-ethyl-3-thienyl)carbonyl]-5-methyl-2-piperazinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.81
• 极化表面积: 40.62 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.248594
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7675557
• LogD (pH = 7.4): 3.7675557
• Log P: 3.7675557
• 摩尔折射率: 96.3483 cm^3
• 极化性: 36.615063 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3