N-[(3R,4R)-3-hydroxy-1-(quinoxalin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 678786
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H18N6O2/c25-16-11-24(17-10-21-12-3-1-2-4-13(12)22-17)8-5-14(16)23-18(26)15-9-19-6-7-20-15/h1-4,6-7,9-10,14,16,25H,5,8,11H2,(H,23,26)/t14-,16-/m1/s1
• InChIKey: RXPNCJZZPHMHFP-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(quinoxalin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(quinoxalin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-quinoxalin-2-ylpiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500858
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1451446
• LogD (pH = 7.4): 0.14597842
• Log P: 0.14598939
• 摩尔折射率: 94.0999 cm^3
• 极化性: 36.935913 Å^3
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.3
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 3