3-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)quinoxalin-2-ol

• ChemBase编号: 414766
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CCc1nc2c(nc1O)cccc2)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H23N5O2/c1-24-10-8-13(9-11-24)12-17-22-18(26-23-17)7-6-16-19(25)21-15-5-3-2-4-14(15)20-16/h2-5,13H,6-12H2,1H3,(H,21,25)
• InChIKey: JQWASMQVQWYCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)quinoxalin-2-ol
• IUPAC传统名: 3-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)quinoxalin-2-ol
• 别名: 3-(2-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 12.102005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23619922
• LogD (pH = 7.4): 1.4700826
• Log P: 2.9398282
• 摩尔折射率: 98.6265 cm^3
• 极化性: 38.498158 Å^3
• 极化表面积: 88.17 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: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.91
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 5