3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 499233
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C21H26N4O2S/c26-20(24-12-10-23(11-13-24)17-5-2-1-3-6-17)15-19-21(27)22-8-9-25(19)16-18-7-4-14-28-18/h1-7,14,19H,8-13,15-16H2,(H,22,27)
• InChIKey: QPIMZELXDSACMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-4-(2-thienylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.994883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84899586
• LogD (pH = 7.4): 1.8091024
• Log P: 1.8563174
• 摩尔折射率: 111.0186 cm^3
• 极化性: 42.46537 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.95
• LOG S: -2.06
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5