1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 454000
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H22FN3O2/c1-14-15(2)25-20-13-16(3-8-19(20)24-14)21(27)26-11-9-22(28,10-12-26)17-4-6-18(23)7-5-17/h3-8,13,28H,9-12H2,1-2H3
• InChIKey: SLSCXLZLRJJJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-4-(4-fluorophenyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.96663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9687387
• LogD (pH = 7.4): 1.9688134
• Log P: 1.9688145
• 摩尔折射率: 103.9481 cm^3
• 极化性: 40.75173 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2