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

• ChemBase编号: 850595
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC1CCNCC1
• InChI: InChI=1S/C20H23N5O2/c1-26-17-5-2-14(3-6-17)12-19-24-20(27-25-19)15-4-7-18(22-13-15)23-16-8-10-21-11-9-16/h2-7,13,16,21H,8-12H2,1H3,(H,22,23)
• InChIKey: KUXYQPDMGYLHFV-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}-N-(piperidin-4-yl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(piperidin-4-yl)pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-ylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.248777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9105821
• LogD (pH = 7.4): 0.02515469
• Log P: 2.5424404
• 摩尔折射率: 116.092 cm^3
• 极化性: 39.83253 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.71
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6