1-(2-methoxyacetyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 719504
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: C(=O)(N(C(c1nocc1)C)C)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C15H23N3O4/c1-11(13-6-9-22-16-13)17(2)15(20)12-4-7-18(8-5-12)14(19)10-21-3/h6,9,11-12H,4-5,7-8,10H2,1-3H3
• InChIKey: MOWQOBLEBXIXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-1-(methoxyacetyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30428332
• LogD (pH = 7.4): -0.30428293
• Log P: -0.30428293
• 摩尔折射率: 80.7365 cm^3
• 极化性: 30.875044 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.92
• LOG S: -1.98
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5