1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 393409
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(coc1C)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-12-16-13(11-19-12)10-17-6-8-18(9-7-17)14-2-4-15-5-3-14/h2-5,11H,6-10H2,1H3
• InChIKey: LGFAOBVJDLCXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(pyridin-4-yl)piperazine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0865318
• LogD (pH = 7.4): -0.27383783
• Log P: 0.581638
• 摩尔折射率: 73.6203 cm^3
• 极化性: 27.906372 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -0.31
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3