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

• ChemBase编号: 835016
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1sccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccs1)CO
• InChI: InChI=1S/C14H21N3O4S/c18-8-10(9-19)16-13(20)6-12-14(21)15-3-4-17(12)7-11-2-1-5-22-11/h1-2,5,10,12,18-19H,3-4,6-9H2,(H,15,21)(H,16,20)
• InChIKey: IAANXZCZTTXDDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259654
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.392856
• LogD (pH = 7.4): -1.4691411
• Log P: -1.4260354
• 摩尔折射率: 81.8281 cm^3
• 极化性: 31.962753 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: -1.72
• LOG S: -1.43
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7