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

• ChemBase编号: 757859
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1CNC1CNCCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CNC1CCCNC1
• InChI: InChI=1S/C15H20N4O/c1-11-4-2-5-12(8-11)15-18-14(20-19-15)10-17-13-6-3-7-16-9-13/h2,4-5,8,13,16-17H,3,6-7,9-10H2,1H3
• InChIKey: XCNDNRNPLPMGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95804536
• LogD (pH = 7.4): 0.28989685
• Log P: 2.3678894
• 摩尔折射率: 89.637 cm^3
• 极化性: 30.852678 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4