1-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 849542
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H24N4O2/c1-3-15-16(19-12-23-15)17(22)21-9-5-4-6-14(21)7-10-20-11-8-18-13(20)2/h8,11-12,14H,3-7,9-10H2,1-2H3
• InChIKey: UCMLOEADGWMLKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30827832
• LogD (pH = 7.4): 1.076204
• Log P: 1.3211483
• 摩尔折射率: 87.9997 cm^3
• 极化性: 33.117424 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: 0.24
• LOG S: -3.02
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5