2-({[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 473215
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(oc(nn1)CCC)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C16H22N4O2/c1-2-5-15-18-19-16(22-15)20-10-7-14(8-11-20)21-12-13-6-3-4-9-17-13/h3-4,6,9,14H,2,5,7-8,10-12H2,1H3
• InChIKey: AVKOEONUSJTSGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5564669
• LogD (pH = 7.4): 1.5645038
• Log P: 1.5646074
• 摩尔折射率: 84.9631 cm^3
• 极化性: 31.74553 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.06
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6