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

• ChemBase编号: 484331
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O4/c1-3-17-12-19(28-23-17)13-22-21(26)16-6-9-20(25)24(14-16)11-10-15-4-7-18(27-2)8-5-15/h4-5,7-8,12,16H,3,6,9-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: LCUUIEAGHHFKKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5804062
• LogD (pH = 7.4): 1.5804092
• Log P: 1.5804095
• 摩尔折射率: 105.5417 cm^3
• 极化性: 40.313007 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.51
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6