1-[2-(4-methoxyphenyl)ethyl]-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 438125
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)CCC(C(=O)NCc2nocc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1nocc1
• InChI: InChI=1S/C19H23N3O4/c1-25-17-5-2-14(3-6-17)8-10-22-13-15(4-7-18(22)23)19(24)20-12-16-9-11-26-21-16/h2-3,5-6,9,11,15H,4,7-8,10,12-13H2,1H3,(H,20,24)
• InChIKey: NAOQJNMAMGDDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.536415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9099741
• LogD (pH = 7.4): 0.90997404
• Log P: 0.90997434
• 摩尔折射率: 95.9236 cm^3
• 极化性: 36.7218 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.49
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6