N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 755965
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nonc1C)OCCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C20H26N4O4/c1-15-20(23-28-22-15)27-13-11-21-19(26)17-9-10-18(25)24(14-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,21,26)
• InChIKey: PRCRGPFVULEVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.916182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3004463
• LogD (pH = 7.4): 1.3004464
• Log P: 1.3004464
• 摩尔折射率: 104.3568 cm^3
• 极化性: 39.47893 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.76
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9