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

• ChemBase ID: 670581
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinoxalin-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinoxalin-2-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(2-quinoxalinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207133
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5377839
• LogD (pH = 7.4): 0.2349322
• Log P: 1.1852108
• Molar Refractivity: 94.7908 cm^3
• Polarizability: 37.832153 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.79
• LOG S: 0.1
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2