N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 856823
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1c(c(sc1CNC(=O)CC1N(CC(C)C)CCNC1=O)C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C16H26N4O2S/c1-10(2)9-20-6-5-17-16(22)13(20)7-14(21)18-8-15-19-11(3)12(4)23-15/h10,13H,5-9H2,1-4H3,(H,17,22)(H,18,21)
• InChIKey: MIBPEJRIKJOGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.478273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0931091
• LogD (pH = 7.4): 0.46738234
• Log P: 0.73501354
• 摩尔折射率: 90.6108 cm^3
• 极化性: 35.133068 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.91
• LOG S: -1.61
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5