(1S,2S)-2-[4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-1-yl]cyclohexan-1-ol

• ChemBase ID: 725730
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n12c(nc(c1)CN1CCN([C@@H]3[C@@H](O)CCCC3)CC1)ccc(c2)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H28N4O/c1-15-6-7-19-20-16(14-23(19)12-15)13-21-8-10-22(11-9-21)17-4-2-3-5-18(17)24/h6-7,12,14,17-18,24H,2-5,8-11,13H2,1H3/t17-,18-/m0/s1
• InChIKey: ISZCMLDLTVJUTL-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-[4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-1-yl]cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-piperazinyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6885853
• LogD (pH = 7.4): 0.5170764
• Log P: 1.867326
• Molar Refractivity: 97.4239 cm^3
• Polarizability: 37.52046 Å^3
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -2.18
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 3