{5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methanol

• ChemBase ID: 529694
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-15-18-8-9-19(27-18)21(26)24-11-4-7-17(14-24)20-22-10-12-23(20)13-16-5-2-1-3-6-16/h1-3,5-6,8-10,12,17,25H,4,7,11,13-15H2
• InChIKey: DOKZCSFCHSGRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methanol
• Synonyms: (5-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2151468
• LogD (pH = 7.4): 1.8359562
• Log P: 1.8624898
• Molar Refractivity: 102.5611 cm^3
• Polarizability: 38.739574 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.88
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5