4-(5-ethylthiophene-3-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 640185
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O3S/c1-3-17-10-15(13-25-17)19(23)21-9-8-20(18(22)12-21)11-14-4-6-16(24-2)7-5-14/h4-7,10,13H,3,8-9,11-12H2,1-2H3
• InChIKey: GCBBCCBQSSYGLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404192
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6557794
• LogD (pH = 7.4): 2.6557794
• Log P: 2.6557794
• 摩尔折射率: 98.4229 cm^3
• 极化性: 37.245995 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5