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

• ChemBase编号: 580362
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(noc1CN1CCC(CC1)c1ccncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-25-18-4-2-17(3-5-18)20-22-19(26-23-20)14-24-12-8-16(9-13-24)15-6-10-21-11-7-15/h2-7,10-11,16H,8-9,12-14H2,1H3
• InChIKey: RIHGPSPTQPCEDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94792455
• LogD (pH = 7.4): 2.7116785
• Log P: 3.0778823
• 摩尔折射率: 111.0468 cm^3
• 极化性: 38.69096 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: 2.57
• LOG S: -2.8
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4