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

• ChemBase编号: 364080
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(noc1C1CN(CCOc2c(OC)cccc2)CCC1)c1cnccc1
• Canonical SMILES: COc1ccccc1OCCN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-26-18-8-2-3-9-19(18)27-13-12-25-11-5-7-17(15-25)21-23-20(24-28-21)16-6-4-10-22-14-16/h2-4,6,8-10,14,17H,5,7,11-13,15H2,1H3
• InChIKey: YPDSAXCJPSPVGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24925408
• LogD (pH = 7.4): 2.0417318
• Log P: 3.0958965
• 摩尔折射率: 116.9567 cm^3
• 极化性: 41.22205 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.11
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7