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

• ChemBase编号: 831837
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(onc1CC(C)C)C1CN(c2ncc(c3nc(no3)C)cc2)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)9-16-22-19(27-24-16)15-5-4-8-25(11-15)17-7-6-14(10-20-17)18-21-13(3)23-26-18/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3
• InChIKey: YKMWKYKPVDBIFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1551695
• LogD (pH = 7.4): 4.2373424
• Log P: 4.238503
• 摩尔折射率: 114.0852 cm^3
• 极化性: 38.142242 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.27
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5