N-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3-methoxybenzamide

• ChemBase ID: 491491
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CCNC(=O)c2cc(OC)ccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H24N4O3/c1-26-16-6-2-4-14(12-16)19(25)22-8-7-17(24)23-11-3-5-15(13-23)18-20-9-10-21-18/h2,4,6,9-10,12,15H,3,5,7-8,11,13H2,1H3,(H,20,21)(H,22,25)
• InChIKey: YTIKPQKBADCTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3-methoxybenzamide
• IUPAC Traditional name: N-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3-methoxybenzamide
• Synonyms: N-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-3-methoxybenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.860237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08052056
• LogD (pH = 7.4): 0.6327742
• Log P: 0.6755008
• Molar Refractivity: 97.9336 cm^3
• Polarizability: 37.32119 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.34
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6