1-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-6-methylquinolin-2-yl)piperidin-3-ol

• ChemBase ID: 550660
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1ncc[nH]1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C21H27N5O/c1-15-5-6-19-16(10-15)11-17(12-25(2)14-20-22-7-8-23-20)21(24-19)26-9-3-4-18(27)13-26/h5-8,10-11,18,27H,3-4,9,12-14H2,1-2H3,(H,22,23)
• InChIKey: JLHMIBSTPIBAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-6-methylquinolin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-6-methylquinolin-2-yl)piperidin-3-ol
• Synonyms: 1-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-6-methyl-2-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.616045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.842067
• LogD (pH = 7.4): 2.695611
• Log P: 2.742852
• Molar Refractivity: 108.7032 cm^3
• Polarizability: 42.410965 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -1.26
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5