2-{2-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 702689
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(c2nc3c(c(c2)C)cccc3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-11-19(23-17-7-3-2-6-16(14)17)24-9-4-5-15(12-24)20-22-8-10-25(20)13-18(21)26/h2-3,6-8,10-11,15H,4-5,9,12-13H2,1H3,(H2,21,26)
• InChIKey: PLMDMHZDWRLSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(4-methylquinolin-2-yl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(4-methyl-2-quinolinyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.719525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69790983
• LogD (pH = 7.4): 2.5103157
• Log P: 2.6717443
• Molar Refractivity: 101.6038 cm^3
• Polarizability: 39.542297 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: 0.37
• LOG S: -2.06
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4