2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 634836
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCCc1cscn1
• InChI: InChI=1S/C19H24N4O2S/c1-14-2-4-15(5-3-14)11-23-9-8-21-19(25)17(23)10-18(24)20-7-6-16-12-26-13-22-16/h2-5,12-13,17H,6-11H2,1H3,(H,20,24)(H,21,25)
• InChIKey: ZLUVCXVKENILQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.813076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07957615
• LogD (pH = 7.4): 1.1349386
• Log P: 1.1966921
• 摩尔折射率: 101.7228 cm^3
• 极化性: 39.261173 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.84
• LOG S: -2.09
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7