N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 556867
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)C)Cc1sccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccs1)(CO)C
• InChI: InChI=1S/C15H23N3O4S/c1-15(9-19,10-20)17-13(21)7-12-14(22)16-4-5-18(12)8-11-3-2-6-23-11/h2-3,6,12,19-20H,4-5,7-10H2,1H3,(H,16,22)(H,17,21)
• InChIKey: WEWKADUYXGZEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996807
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0509753
• LogD (pH = 7.4): -1.1824512
• Log P: -1.1454587
• 摩尔折射率: 86.4663 cm^3
• 极化性: 33.78919 Å^3
• 极化表面积: 101.9 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: 5
• 质子供体: 4
• Log P: -1.37
• LOG S: -1.83
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7