N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 787285
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(noc1CNC(=O)c1ccc(cc1)C1CNCCC1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(17-10-8-15(9-11-17)18-7-4-12-22-13-18)23-14-19-24-20(25-27-19)16-5-2-1-3-6-16/h8-11,16,18,22H,1-7,12-14H2,(H,23,26)
• InChIKey: PSMPPMPECYOWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.638522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.019100565
• LogD (pH = 7.4): 0.7911002
• Log P: 3.3185823
• 摩尔折射率: 105.7594 cm^3
• 极化性: 39.874348 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5