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

• ChemBase编号: 510494
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: C(C(=O)N(C(C)C)CCCO)C1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: OCCCN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)20(7-4-9-21)16(22)11-15-17(23)18-6-8-19(15)12-14-5-3-10-24-14/h3,5,10,13,15,21H,4,6-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: BDVDOHXUROEBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6877021
• LogD (pH = 7.4): 0.2200749
• Log P: 0.26131833
• 摩尔折射率: 94.7951 cm^3
• 极化性: 36.79068 Å^3
• 极化表面积: 72.88 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: -0.61
• LOG S: -2.57
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8