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

• ChemBase编号: 740137
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(onc1CCNC(=O)c1ccc(N2CCCCC2)cc1)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(15-7-9-17(10-8-15)24-13-2-1-3-14-24)21-12-11-18-22-20(26-23-18)16-5-4-6-16/h7-10,16H,1-6,11-14H2,(H,21,25)
• InChIKey: GHTCUUGKRRCSFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.701691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.519389
• LogD (pH = 7.4): 3.5348554
• Log P: 3.5350564
• 摩尔折射率: 102.4834 cm^3
• 极化性: 37.7337 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6