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

• ChemBase编号: 368049
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)c(nco1)C
• Canonical SMILES: Cc1nccn1CCC1CCCCN1C(=O)c1ocnc1C
• InChI: InChI=1S/C16H22N4O2/c1-12-15(22-11-18-12)16(21)20-8-4-3-5-14(20)6-9-19-10-7-17-13(19)2/h7,10-11,14H,3-6,8-9H2,1-2H3
• InChIKey: DJLPNKXYHHDCGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7482845
• LogD (pH = 7.4): 0.019641226
• Log P: 0.2645855
• 摩尔折射率: 83.167 cm^3
• 极化性: 31.28312 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -3.08
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4