N-(4-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 744922
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H22FN5O/c22-18-5-7-19(8-6-18)25-21(28)27-11-2-4-17(15-27)20-24-10-12-26(20)14-16-3-1-9-23-13-16/h1,3,5-10,12-13,17H,2,4,11,14-15H2,(H,25,28)
• InChIKey: GGQCGZZESNIPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(4-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.813333
• LogD (pH = 7.4): 2.5989163
• Log P: 2.628146
• Molar Refractivity: 105.9976 cm^3
• Polarizability: 39.512726 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -1.97
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4