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

• ChemBase编号: 687474
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: n1c(scc1CNC(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C21H28N4O2S/c1-14(2)21-24-17(13-28-21)11-23-19(26)10-18-20(27)22-8-9-25(18)12-16-6-4-15(3)5-7-16/h4-7,13-14,18H,8-12H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: COYXBDKJOBMGAF-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-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.769096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2740954
• LogD (pH = 7.4): 2.2732992
• Log P: 2.3262663
• 摩尔折射率: 110.6655 cm^3
• 极化性: 42.85555 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: 3.09
• LOG S: -2.88
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6