N-methyl-N-[2-(oxan-4-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 413716
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)Cc1cccs1
• InChI: InChI=1S/C19H29N3O3S/c1-21(8-4-15-5-10-25-11-6-15)18(23)13-17-19(24)20-7-9-22(17)14-16-3-2-12-26-16/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,20,24)
• InChIKey: MLLCWJVQJGCBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.095917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15892021
• LogD (pH = 7.4): 0.85177624
• Log P: 0.9064794
• 摩尔折射率: 102.4415 cm^3
• 极化性: 39.811474 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -0.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7