2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(3-phenylpropyl)acetamide

• ChemBase编号: 486177
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20(23-11-5-8-17-6-2-1-3-7-17)14-19-21(27)24-12-13-25(19)16-18-9-4-10-22-15-18/h1-4,6-7,9-10,15,19H,5,8,11-14,16H2,(H,23,26)(H,24,27)
• InChIKey: QLUGUNSAAPYNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(3-phenylpropyl)acetamide
• 别名: 2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.90635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.633191
• LogD (pH = 7.4): 1.2060897
• Log P: 1.2215507
• 摩尔折射率: 104.4951 cm^3
• 极化性: 40.649956 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -1.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8