1-(4-methoxyphenyl)-4-[5-(propan-2-yl)thiophene-3-carbonyl]piperazin-2-one

• ChemBase编号: 658764
• 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(CC2)c2ccc(cc2)OC)cc(sc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C19H22N2O3S/c1-13(2)17-10-14(12-25-17)19(23)20-8-9-21(18(22)11-20)15-4-6-16(24-3)7-5-15/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: OBTAWHZWBKOELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[5-(propan-2-yl)thiophene-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-(5-isopropylthiophene-3-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[(5-isopropyl-3-thienyl)carbonyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.29741
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.876284
• LogD (pH = 7.4): 2.876284
• Log P: 2.876284
• 摩尔折射率: 98.0595 cm^3
• 极化性: 37.23591 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: 2.43
• LOG S: -3.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4