1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase ID: 710602
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H30N4O/c1-3-4-5-22-24-15-20(26-22)16-27-12-10-23(28,11-13-27)19-8-9-21-18(14-19)7-6-17(2)25-21/h6-9,14-15,28H,3-5,10-13,16H2,1-2H3,(H,24,26)
• InChIKey: XQGXVFYKJPEPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9003606
• LogD (pH = 7.4): 2.5126572
• Log P: 2.8457086
• Molar Refractivity: 112.0422 cm^3
• Polarizability: 44.899902 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.29
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6