2-(2-methyl-1,3-thiazol-4-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 748232
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H24N4OS/c1-13-18-7-10-20(13)9-6-16-5-3-4-8-21(16)17(22)11-15-12-23-14(2)19-15/h7,10,12,16H,3-6,8-9,11H2,1-2H3
• InChIKey: KQIGYUAWFLZSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40496883
• LogD (pH = 7.4): 1.1742346
• Log P: 1.419196
• 摩尔折射率: 91.3171 cm^3
• 极化性: 35.103264 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5