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

• ChemBase编号: 323525
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nonc1C)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cc1nonc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)11-17-6-8-18(9-7-17)13-25-10-4-5-19(14-25)22-21(26)12-20-16(3)23-27-24-20/h6-9,15,19H,4-5,10-14H2,1-3H3,(H,22,26)
• InChIKey: OUNMZQZVWVGECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.036434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5757604
• LogD (pH = 7.4): 2.3386257
• Log P: 3.0320532
• 摩尔折射率: 107.3093 cm^3
• 极化性: 40.82039 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: 3.77
• LOG S: -3.61
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6