2-(3-methoxypiperidin-1-yl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 769661
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(noc1c1cnc(N2CC(OC)CCC2)cc1)c1c(C)cccc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-14-6-3-4-8-17(14)19-22-20(26-23-19)15-9-10-18(21-12-15)24-11-5-7-16(13-24)25-2/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3
• InChIKey: YEAAKYYXKOPUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypiperidin-1-yl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(3-methoxypiperidin-1-yl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(3-methoxy-1-piperidinyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.53219
• LogD (pH = 7.4): 4.6107516
• Log P: 4.611856
• 摩尔折射率: 123.0679 cm^3
• 极化性: 39.012833 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.97
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3