5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}isoquinoline

• ChemBase编号: 511189
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c(onc1CC1CCN(CC1)CCC)c1c2c(cncc2)ccc1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cccc2c1ccnc2
• InChI: InChI=1S/C20H24N4O/c1-2-10-24-11-7-15(8-12-24)13-19-22-20(25-23-19)18-5-3-4-16-14-21-9-6-17(16)18/h3-6,9,14-15H,2,7-8,10-13H2,1H3
• InChIKey: SPUFDPXFVUIHDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.075945966
• LogD (pH = 7.4): 1.5647599
• Log P: 3.582769
• 摩尔折射率: 110.2674 cm^3
• 极化性: 39.659683 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.75
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5