methyl 1-({3-[(1-methyl-1H-imidazol-2-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxylate

• ChemBase ID: 575081
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(NC(=O)c2cc(CN3CCC(C(=O)OC)CC3)ccc2)n(ccn1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cccc(c1)C(=O)Nc1nccn1C
• InChI: InChI=1S/C19H24N4O3/c1-22-11-8-20-19(22)21-17(24)16-5-3-4-14(12-16)13-23-9-6-15(7-10-23)18(25)26-2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,20,21,24)
• InChIKey: WMUYCXAVHGCAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({3-[(1-methyl-1H-imidazol-2-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({3-[(1-methylimidazol-2-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(3-{[(1-methyl-1H-imidazol-2-yl)amino]carbonyl}benzyl)piperidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.337173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12511784
• LogD (pH = 7.4): 1.7186831
• Log P: 2.0149882
• Molar Refractivity: 100.61 cm^3
• Polarizability: 37.82004 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.69
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6