1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 778995
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H24N4O2/c1-14-4-7-20(23-13-14)22(28)8-10-26(11-9-22)21(27)17-5-6-18-19(12-17)25-16(3)15(2)24-18/h4-7,12-13,28H,8-11H2,1-3H3
• InChIKey: ODZHPAMIHXWKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3890461
• LogD (pH = 7.4): 1.5059775
• Log P: 1.5077119
• 摩尔折射率: 106.244 cm^3
• 极化性: 41.969948 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2