1-[2-(4-methoxyphenyl)ethyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 368680
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CCC(C(=O)NCc2noc(c2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C20H25N3O4/c1-14-11-17(22-27-14)12-21-20(25)16-5-8-19(24)23(13-16)10-9-15-3-6-18(26-2)7-4-15/h3-4,6-7,11,16H,5,8-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: AAOXGYSTYRJXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(5-methyl-3-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.622328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1095343
• LogD (pH = 7.4): 1.1095355
• Log P: 1.1095357
• 摩尔折射率: 101.0733 cm^3
• 极化性: 38.480694 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: 1.23
• LOG S: -3.0
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6