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

• ChemBase编号: 548119
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccnc1)Cc1cccs1
• InChI: InChI=1S/C21H27N5O2S/c27-20(25-10-8-24(9-11-25)15-17-3-1-5-22-14-17)13-19-21(28)23-6-7-26(19)16-18-4-2-12-29-18/h1-5,12,14,19H,6-11,13,15-16H2,(H,23,28)
• InChIKey: ZSZGYVHZALFAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5138086
• LogD (pH = 7.4): 0.380093
• Log P: 0.4719979
• 摩尔折射率: 112.9758 cm^3
• 极化性: 43.796204 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -0.04
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6