1-{4-[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 423697
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(onc1CC(C)C)CN(C1CCN(C(=O)C)CC1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C1CCN(CC1)C(=O)C)C)C
• InChI: InChI=1S/C15H26N4O2/c1-11(2)9-14-16-15(21-17-14)10-18(4)13-5-7-19(8-6-13)12(3)20/h11,13H,5-10H2,1-4H3
• InChIKey: SNHVRFDOFLXZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57576
• LogD (pH = 7.4): 0.91580176
• Log P: 1.1283832
• 摩尔折射率: 82.667 cm^3
• 极化性: 31.323278 Å^3
• 极化表面积: 62.47 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: 0
• Log P: -0.29
• LOG S: -2.41
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5