(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinoxalin-2-yl)piperidin-3-ol

• ChemBase编号: 670581
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H25N5O/c1-21-8-10-22(11-9-21)16-6-7-23(13-17(16)24)18-12-19-14-4-2-3-5-15(14)20-18/h2-5,12,16-17,24H,6-11,13H2,1H3/t16-,17-/m1/s1
• InChIKey: JTSCXQSLIJEPRP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinoxalin-2-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinoxalin-2-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(2-quinoxalinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5377839
• LogD (pH = 7.4): 0.2349322
• Log P: 1.1852108
• 摩尔折射率: 94.7908 cm^3
• 极化性: 37.832153 Å^3
• 极化表面积: 55.73 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: 0.1
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2