[(1-ethylpiperidin-3-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 354197
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(cc(o1)CN(CC1CN(CCC1)CC)C)c1cnccc1
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H26N4O/c1-3-22-9-5-6-15(13-22)12-21(2)14-17-10-18(20-23-17)16-7-4-8-19-11-16/h4,7-8,10-11,15H,3,5-6,9,12-14H2,1-2H3
• InChIKey: ILZIDLWYZUHSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpiperidin-3-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylpiperidin-3-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(1-ethyl-3-piperidinyl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.166928
• LogD (pH = 7.4): -0.6095599
• Log P: 1.9003639
• 摩尔折射率: 93.4464 cm^3
• 极化性: 37.131847 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.15
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5