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

• ChemBase编号: 436871
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1cc(C2CNCCC2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C1CCCNC1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-2-25(14-19-23-20(27-24-19)15-6-3-7-15)21(26)17-9-4-8-16(12-17)18-10-5-11-22-13-18/h4,8-9,12,15,18,22H,2-3,5-7,10-11,13-14H2,1H3
• InChIKey: GAPCKZSFCALPPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27114913
• LogD (pH = 7.4): 0.5720063
• Log P: 3.063475
• 摩尔折射率: 106.2027 cm^3
• 极化性: 39.874466 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6