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

• ChemBase编号: 469695
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(onc(c1)CC)CN(C1CCN(C(=O)C)CC1)C
• Canonical SMILES: CCc1noc(c1)CN(C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C14H23N3O2/c1-4-12-9-14(19-15-12)10-16(3)13-5-7-17(8-6-13)11(2)18/h9,13H,4-8,10H2,1-3H3
• InChIKey: YQJJPQRSKUMHEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3874059
• LogD (pH = 7.4): -0.6137026
• Log P: 0.28479558
• 摩尔折射率: 74.8609 cm^3
• 极化性: 28.502169 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -1.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4