2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 500049
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-16-22-11-14-24(16)13-10-18-9-5-6-12-25(18)21(26)19-15-20(27-23-19)17-7-3-2-4-8-17/h2-4,7-8,11,14-15,18H,5-6,9-10,12-13H2,1H3
• InChIKey: FRMZEALBHFFPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(5-phenyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5760751
• LogD (pH = 7.4): 2.3440008
• Log P: 2.5889452
• 摩尔折射率: 104.0723 cm^3
• 极化性: 40.44233 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: 1.11
• LOG S: -2.81
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5