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

• ChemBase编号: 700354
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(CN(C2CCN(C(=O)C)CC2)C)c(onc1C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C14H23N3O2/c1-10-14(11(2)19-15-10)9-16(4)13-5-7-17(8-6-13)12(3)18/h13H,5-9H2,1-4H3
• InChIKey: YVUFMBKJZJWCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[(3,5-dimethylisoxazol-4-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): -2.9576325
• LogD (pH = 7.4): -1.1967176
• Log P: -0.13618006
• 摩尔折射率: 75.5062 cm^3
• 极化性: 28.426004 Å^3
• 极化表面积: 49.58 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: -0.95
• LOG S: -1.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3