2-{2-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 444096
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c2NCCCc2ccc1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H25N5O2/c21-17(26)13-25-12-9-23-19(25)15-6-10-24(11-7-15)20(27)16-5-1-3-14-4-2-8-22-18(14)16/h1,3,5,9,12,15,22H,2,4,6-8,10-11,13H2,(H2,21,26)
• InChIKey: QXYCTCBXSKBHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.402475
• LogD (pH = 7.4): 1.0213495
• Log P: 1.0474871
• Molar Refractivity: 105.0294 cm^3
• Polarizability: 38.812424 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -2.27
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4