2-(1-ethylpiperidin-4-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 669478
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: C(=O)(N(C(c1nocc1)C)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C15H25N3O2/c1-4-18-8-5-13(6-9-18)11-15(19)17(3)12(2)14-7-10-20-16-14/h7,10,12-13H,4-6,8-9,11H2,1-3H3
• InChIKey: VPUCMHLRNPSPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0360541
• LogD (pH = 7.4): -0.46579853
• Log P: 1.1883537
• 摩尔折射率: 79.3356 cm^3
• 极化性: 30.41828 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5