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

• ChemBase编号: 398521
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(nonc1C)OCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCOc1nonc1C
• InChI: InChI=1S/C16H26N4O4/c1-12-16(19-24-18-12)23-10-6-17-15(21)13-3-2-7-20(11-13)14-4-8-22-9-5-14/h13-14H,2-11H2,1H3,(H,17,21)
• InChIKey: GFYRLWXFGWEYCJ-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}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.83
• LOG S: -3.23
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 89.2382 cm^3
• 极化性: 33.888107 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.979417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7023869
• LogD (pH = 7.4): -2.777942
• Log P: -0.2441703