1-ethyl-4-{[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperazine

• ChemBase编号: 351158
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N1CC=CCC1
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCC=CC1
• InChI: InChI=1S/C16H24N4O2/c1-2-18-8-10-19(11-9-18)13-14-12-15(17-22-14)16(21)20-6-4-3-5-7-20/h3-4,12H,2,5-11,13H2,1H3
• InChIKey: NLQTXRWQYCRJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-{[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-1,2-oxazol-5-yl]methyl}-4-ethylpiperazine
• 别名: 1-{[3-(3,6-dihydropyridin-1(2H)-ylcarbonyl)isoxazol-5-yl]methyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5465362
• LogD (pH = 7.4): 0.18448359
• Log P: 0.7313113
• 摩尔折射率: 88.3233 cm^3
• 极化性: 32.613853 Å^3
• 极化表面积: 52.82 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: -1.69
• LOG S: -1.29
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4