N,2,2,6,6-pentamethyl-N-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 482985
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nc(on1)CN(C1CC(NC(C1)(C)C)(C)C)C)c1nccnc1
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C17H26N6O/c1-16(2)8-12(9-17(3,4)22-16)23(5)11-14-20-15(21-24-14)13-10-18-6-7-19-13/h6-7,10,12,22H,8-9,11H2,1-5H3
• InChIKey: VCTBUGINHKLGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2,6,6-pentamethyl-N-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: N,2,2,6,6-pentamethyl-N-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine
• 别名: N,2,2,6,6-pentamethyl-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5061638
• LogD (pH = 7.4): -2.101575
• Log P: 0.92399925
• 摩尔折射率: 103.5395 cm^3
• 极化性: 36.52213 Å^3
• 极化表面积: 79.97 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: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.62
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4