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

• ChemBase编号: 621968
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(noc1CN(C1CCNCC1)C)C1COCC1
• Canonical SMILES: CN(C1CCNCC1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H22N4O2/c1-17(11-2-5-14-6-3-11)8-12-15-13(16-19-12)10-4-7-18-9-10/h10-11,14H,2-9H2,1H3
• InChIKey: SEHYHNFQHMJZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine
• 别名: N-methyl-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: 1
• LogD (pH = 5.5): -3.7272413
• LogD (pH = 7.4): -2.6706476
• Log P: 0.060162988
• 摩尔折射率: 73.3203 cm^3
• 极化性: 27.926706 Å^3
• 极化表面积: 63.42 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: 1
• Log P: -0.27
• LOG S: 0.1
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 4