N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 454292
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1c(scc1CN(C(=O)CC1N(C(C)C)CCNC1=O)C)c1ccccc1
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C20H26N4O2S/c1-14(2)24-10-9-21-19(26)17(24)11-18(25)23(3)12-16-13-27-20(22-16)15-7-5-4-6-8-15/h4-8,13-14,17H,9-12H2,1-3H3,(H,21,26)
• InChIKey: UXZHNFVXWTVXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.065579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23616423
• LogD (pH = 7.4): 1.5986472
• Log P: 1.7436142
• 摩尔折射率: 116.5353 cm^3
• 极化性: 41.849396 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6