N-[4-(furan-2-ylmethoxy)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 817478
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C21H24N4O3/c26-21(25-10-1-3-17(14-25)13-24-11-9-22-16-24)23-18-5-7-19(8-6-18)28-15-20-4-2-12-27-20/h2,4-9,11-12,16-17H,1,3,10,13-15H2,(H,23,26)
• InChIKey: TVJBZWNPAMWZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-ylmethoxy)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-ylmethoxy)phenyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-[4-(2-furylmethoxy)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.836468
• LogD (pH = 7.4): 2.3006792
• Log P: 2.3690572
• Molar Refractivity: 106.9495 cm^3
• Polarizability: 40.21421 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.57
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6