4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 746594
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H18N4O2/c23-17-14-4-2-1-3-13(14)15(11-21-17)18(24)22-9-5-12(6-10-22)16-19-7-8-20-16/h1-4,7-8,11-12H,5-6,9-10H2,(H,19,20)(H,21,23)
• InChIKey: PELCFHFSYGJGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
• Synonyms: 4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.562096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.038233418
• LogD (pH = 7.4): 0.6847512
• Log P: 0.7300233
• Molar Refractivity: 90.2423 cm^3
• Polarizability: 33.884907 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.14
• LOG S: -2.98
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2