2-methoxy-6-({3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 702589
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1C1CN(Cc2c(c(OC)ccc2)O)CCC1)c1cnccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-26-17-8-2-5-15(18(17)25)12-24-10-4-7-16(13-24)20-22-19(23-27-20)14-6-3-9-21-11-14/h2-3,5-6,8-9,11,16,25H,4,7,10,12-13H2,1H3
• InChIKey: MNQJHIQCWFDJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-{[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.877034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50111866
• LogD (pH = 7.4): 0.96502835
• Log P: 2.0741625
• 摩尔折射率: 112.998 cm^3
• 极化性: 39.306297 Å^3
• 极化表面积: 84.51 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: 1
• Log P: 1.68
• LOG S: -2.29
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5