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

• ChemBase编号: 751760
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CO)Cc1sccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccs1)(CO)CO
• InChI: InChI=1S/C15H23N3O5S/c19-8-15(9-20,10-21)17-13(22)6-12-14(23)16-3-4-18(12)7-11-2-1-5-24-11/h1-2,5,12,19-21H,3-4,6-10H2,(H,16,23)(H,17,22)
• InChIKey: XTNKBYJXYMOEIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.328437
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.097885
• LogD (pH = 7.4): -2.229367
• Log P: -2.1923687
• 摩尔折射率: 88.01 cm^3
• 极化性: 34.463055 Å^3
• 极化表面积: 122.13 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: 6
• 质子供体: 5
• Log P: -1.51
• LOG S: -1.83
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 8