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

• ChemBase编号: 477350
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCCOC(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)23-9-4-6-18-16(21)11-15-17(22)19-7-8-20(15)12-14-5-3-10-24-14/h3,5,10,13,15H,4,6-9,11-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: AFDHOEXBWBPAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: N-(3-isopropoxypropyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(3-isopropoxypropyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.92837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3555722
• LogD (pH = 7.4): 0.62972623
• Log P: 0.6807688
• 摩尔折射率: 94.6496 cm^3
• 极化性: 36.861122 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8