2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 721403
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C17H26N4O3/c1-13(2)21-9-8-20-17(23)15(21)11-16(22)19-7-4-10-24-14-5-3-6-18-12-14/h3,5-6,12-13,15H,4,7-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: FEVBKKXENJVRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.111457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1573963
• LogD (pH = 7.4): -0.66023505
• Log P: -0.48323303
• 摩尔折射率: 90.4989 cm^3
• 极化性: 35.441463 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -0.67
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7