3-(3-hydroxyquinoxalin-2-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 456377
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CC(c2[nH]ncc2)CCC1)O
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H21N5O2/c25-18(24-11-3-4-13(12-24)14-9-10-20-23-14)8-7-17-19(26)22-16-6-2-1-5-15(16)21-17/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2,(H,20,23)(H,22,26)
• InChIKey: BPDYXPYAIVYHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.037933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.645416
• LogD (pH = 7.4): 1.6454896
• Log P: 1.6455903
• 摩尔折射率: 97.1739 cm^3
• 极化性: 38.272305 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.71
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4