N-[4-(1H-imidazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide

• ChemBase ID: 435877
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(N1CC(OCCC)CCC1)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H24N4O2/c1-2-12-24-17-4-3-10-21(13-17)18(23)20-15-5-7-16(8-6-15)22-11-9-19-14-22/h5-9,11,14,17H,2-4,10,12-13H2,1H3,(H,20,23)
• InChIKey: HRAOHNMVIQVXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-imidazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(imidazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
• Synonyms: N-[4-(1H-imidazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9105103
• LogD (pH = 7.4): 2.3532984
• Log P: 2.3858466
• Molar Refractivity: 104.8668 cm^3
• Polarizability: 36.279415 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.13
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5