2-{2-[1-(2-methylquinolin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 441949
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(ncc1)C1CCN(c2c3c(nc(c2)C)cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-12-18(16-4-2-3-5-17(16)23-14)24-9-6-15(7-10-24)20-22-8-11-25(20)13-19(21)26/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H2,21,26)
• InChIKey: SMOPTJVLUFLAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2-methylquinolin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(2-methylquinolin-4-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(2-methyl-4-quinolinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.85178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1891083
• LogD (pH = 7.4): 0.22424929
• Log P: 1.5393281
• Molar Refractivity: 100.9946 cm^3
• Polarizability: 39.54199 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.96
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4