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

• ChemBase编号: 625156
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1CN1C(CCc2ncccc2)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CCN(C(C1)CCc1ccccn1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3/c1-3-11-23-17(5-1)8-9-18-6-2-4-12-26(18)14-21-24-22(25-29-21)16-7-10-19-20(13-16)28-15-27-19/h1,3,5,7,10-11,13,18H,2,4,6,8-9,12,14-15H2
• InChIKey: QAIXIJHESMQMSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4236994
• LogD (pH = 7.4): 3.2250657
• Log P: 3.9067287
• 摩尔折射率: 118.9219 cm^3
• 极化性: 42.326862 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.84
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6