3-[2-(1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 614797
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(on1)CN1C(CCc2cc(O)ccc2)CCCC1)c1nccnc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C20H23N5O2/c26-17-6-3-4-15(12-17)7-8-16-5-1-2-11-25(16)14-19-23-20(24-27-19)18-13-21-9-10-22-18/h3-4,6,9-10,12-13,16,26H,1-2,5,7-8,11,14H2
• InChIKey: DNSWTKQLLYFVEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.106774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59308165
• LogD (pH = 7.4): 2.3776784
• Log P: 3.163874
• 摩尔折射率: 113.0308 cm^3
• 极化性: 39.593853 Å^3
• 极化表面积: 88.17 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: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.13
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 6