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

• ChemBase编号: 564278
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C
• InChI: InChI=1S/C14H21N3O3S/c1-16(6-7-18)13(19)9-12-14(20)15-4-5-17(12)10-11-3-2-8-21-11/h2-3,8,12,18H,4-7,9-10H2,1H3,(H,15,20)
• InChIKey: QGQRBSJFRMRTJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6374238
• LogD (pH = 7.4): -0.6267306
• Log P: -0.5720244
• 摩尔折射率: 80.7623 cm^3
• 极化性: 31.294523 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -1.39
• LOG S: -1.59
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6