3-(1-butyl-1H-imidazol-2-yl)-N-(2-fluorophenyl)piperidine-1-carboxamide

• ChemBase ID: 593807
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(C2CN(C(=O)Nc3c(F)cccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c1-2-3-11-23-13-10-21-18(23)15-7-6-12-24(14-15)19(25)22-17-9-5-4-8-16(17)20/h4-5,8-10,13,15H,2-3,6-7,11-12,14H2,1H3,(H,22,25)
• InChIKey: ZGBQGVNWABUPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-N-(2-fluorophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-N-(2-fluorophenyl)piperidine-1-carboxamide
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-N-(2-fluorophenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7775187
• LogD (pH = 7.4): 3.4162886
• Log P: 3.445244
• Molar Refractivity: 97.4155 cm^3
• Polarizability: 36.34131 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.66
• LOG S: -3.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5