N-[1-(hydroxymethyl)cyclopentyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 828334
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CO)CCCC1)Cc1sccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C17H25N3O3S/c21-12-17(5-1-2-6-17)19-15(22)10-14-16(23)18-7-8-20(14)11-13-4-3-9-24-13/h3-4,9,14,21H,1-2,5-8,10-12H2,(H,18,23)(H,19,22)
• InChIKey: PSMOGBWVNKSNNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7369375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42274657
• LogD (pH = 7.4): 0.44578066
• Log P: 0.48277012
• 摩尔折射率: 92.1684 cm^3
• 极化性: 36.073322 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.65
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6