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

• ChemBase编号: 858461
• 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)NCc2noc(c2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C19H23N3O4/c1-13-9-16(21-26-13)10-20-19(24)15-7-8-18(23)22(12-15)11-14-5-3-4-6-17(14)25-2/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,20,24)
• InChIKey: BMEAHOPSAXCXTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.585989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.820873
• LogD (pH = 7.4): 0.82087415
• Log P: 0.82087445
• 摩尔折射率: 96.3183 cm^3
• 极化性: 36.645004 Å^3
• 极化表面积: 84.67 Å^2