4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(piperidin-1-ylmethyl)phenoxy]pyridine

• ChemBase编号: 727761
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1C)c1cc(Oc2c(CN3CCCCC3)cccc2)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)Oc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C20H22N4O2/c1-15-22-20(26-23-15)16-9-10-21-19(13-16)25-18-8-4-3-7-17(18)14-24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
• InChIKey: KJJUHGSVIAHKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(piperidin-1-ylmethyl)phenoxy]pyridine
• IUPAC传统名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(piperidin-1-ylmethyl)phenoxy]pyridine
• 别名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(piperidin-1-ylmethyl)phenoxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2029113
• LogD (pH = 7.4): 2.9945943
• Log P: 3.9323726
• 摩尔折射率: 111.4822 cm^3
• 极化性: 38.758717 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.44
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5