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

• ChemBase编号: 848851
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: n1c(noc1CC(C)C)CN(C1CNCCC1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C1CCCNC1)C)C
• InChI: InChI=1S/C13H24N4O/c1-10(2)7-13-15-12(16-18-13)9-17(3)11-5-4-6-14-8-11/h10-11,14H,4-9H2,1-3H3
• InChIKey: GYTUIBSKLNOYSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5287386
• LogD (pH = 7.4): -0.63542473
• Log P: 1.8098387
• 摩尔折射率: 72.8803 cm^3
• 极化性: 27.937756 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 1.42
• LOG S: -1.25
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5