2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 348793
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c12c(nc(cc1O)CN1CCC(Cn3cncc3)(CC1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H24N4O2/c1-15-2-3-18-17(10-15)19(25)11-16(22-18)12-23-7-4-20(26,5-8-23)13-24-9-6-21-14-24/h2-3,6,9-11,14,26H,4-5,7-8,12-13H2,1H3,(H,22,25)
• InChIKey: AQONJYUIKBTABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• Synonyms: 2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.253106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44513083
• LogD (pH = 7.4): 1.2762495
• Log P: 1.5123804
• Molar Refractivity: 100.5763 cm^3
• Polarizability: 39.94695 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -2.01
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4