1-{4-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 452393
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(cc(o1)CN(C1CCN(C(=O)C)CC1)C)c1cnccc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H22N4O2/c1-13(22)21-8-5-15(6-9-21)20(2)12-16-10-17(19-23-16)14-4-3-7-18-11-14/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3
• InChIKey: QLWVOFQDOFZDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): -0.96783173
• Log P: 0.26829284
• 摩尔折射率: 88.2498 cm^3
• 极化性: 34.94483 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7113628

Provided by Chembridge

• Log P: -0.61
• LOG S: -2.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0