5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-[(3-methylpiperidin-3-yl)methoxy]pyridine

• ChemBase编号: 780007
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(OCC2(CNCCC2)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)OCC1(C)CCCNC1
• InChI: InChI=1S/C22H26N4O3/c1-22(10-3-11-23-14-22)15-28-20-9-6-17(13-24-20)21-25-19(26-29-21)12-16-4-7-18(27-2)8-5-16/h4-9,13,23H,3,10-12,14-15H2,1-2H3
• InChIKey: LDJKLIQTHCVOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-[(3-methylpiperidin-3-yl)methoxy]pyridine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-[(3-methylpiperidin-3-yl)methoxy]pyridine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-[(3-methyl-3-piperidinyl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46264544
• LogD (pH = 7.4): 1.297205
• Log P: 3.798121
• 摩尔折射率: 121.4235 cm^3
• 极化性: 43.05978 Å^3
• 极化表面积: 82.3 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: 1
• Log P: 3.74
• LOG S: -4.55
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 6