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

• ChemBase编号: 359109
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1ccc(cc1)C1CNCCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-25(14-19-23-20(27-24-19)12-15(2)3)21(26)17-9-7-16(8-10-17)18-6-5-11-22-13-18/h7-10,15,18,22H,4-6,11-14H2,1-3H3
• InChIKey: HALLYXAFYMIDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.032425232
• LogD (pH = 7.4): 0.778664
• Log P: 3.3051784
• 摩尔折射率: 107.979 cm^3
• 极化性: 40.59989 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.95
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7