2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine

• ChemBase编号: 860238
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1c(cc(o1)CN1C(CCc2n(ccn2)C)CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C22H28N4O/c1-17-6-8-18(9-7-17)21-15-20(27-24-21)16-26-13-4-3-5-19(26)10-11-22-23-12-14-25(22)2/h6-9,12,14-15,19H,3-5,10-11,13,16H2,1-2H3
• InChIKey: XWPSTSYRWIDFQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23361936
• LogD (pH = 7.4): 2.4895542
• Log P: 4.084339
• 摩尔折射率: 108.7833 cm^3
• 极化性: 42.67062 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.58
• LOG S: -3.05
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6