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

• ChemBase编号: 354947
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(CC(=O)N2C(CCc3n(ccn3)C)CCCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)Cc1c(C)noc1C
• InChI: InChI=1S/C18H26N4O2/c1-13-16(14(2)24-20-13)12-18(23)22-10-5-4-6-15(22)7-8-17-19-9-11-21(17)3/h9,11,15H,4-8,10,12H2,1-3H3
• InChIKey: CGOZSJRWKUARRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5520334
• LogD (pH = 7.4): 1.2470006
• Log P: 1.2855333
• 摩尔折射率: 93.2221 cm^3
• 极化性: 35.07439 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5