1-[(1-methylpiperidin-4-yl)methyl]-4-(5-phenyl-1,2-oxazole-4-carbonyl)piperazine

• ChemBase编号: 496362
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCN(CC3CCN(CC3)C)CC2)c(onc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-9-7-17(8-10-23)16-24-11-13-25(14-12-24)21(26)19-15-22-27-20(19)18-5-3-2-4-6-18/h2-6,15,17H,7-14,16H2,1H3
• InChIKey: STSWVEGSQOOVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-4-yl)methyl]-4-(5-phenyl-1,2-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(1-methylpiperidin-4-yl)methyl]-4-(5-phenyl-1,2-oxazole-4-carbonyl)piperazine
• 别名: 1-[(1-methylpiperidin-4-yl)methyl]-4-[(5-phenylisoxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6605072
• LogD (pH = 7.4): -0.5937422
• Log P: 1.5375366
• 摩尔折射率: 107.7047 cm^3
• 极化性: 41.965813 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: 0.69
• LOG S: -2.48
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4