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

• ChemBase编号: 587095
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: n1c(scc1CN(C(=O)CC1N(CC(C)C)CCNC1=O)C)C(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C18H30N4O2S/c1-12(2)9-22-7-6-19-17(24)15(22)8-16(23)21(5)10-14-11-25-18(20-14)13(3)4/h11-13,15H,6-10H2,1-5H3,(H,19,24)
• InChIKey: MIBZGGGFTOGFKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29108986
• LogD (pH = 7.4): 1.2793983
• Log P: 1.556351
• 摩尔折射率: 99.6526 cm^3
• 极化性: 38.88066 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.56
• LOG S: -2.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7