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

• ChemBase编号: 651445
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(noc1CN(C1CCN(CC1)C)C)C1COCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1onc(n1)C1COCC1)C
• InChI: InChI=1S/C14H24N4O2/c1-17-6-3-12(4-7-17)18(2)9-13-15-14(16-20-13)11-5-8-19-10-11/h11-12H,3-10H2,1-2H3
• InChIKey: ZJQDHFHXMQGOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1695466
• LogD (pH = 7.4): -1.1563315
• Log P: 0.46811876
• 摩尔折射率: 78.615 cm^3
• 极化性: 29.761549 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: -0.34
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4