N-[(4-fluorophenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 478666
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H25FN4O/c1-14(2)24-12-9-21-18(24)16-7-10-23(11-8-16)19(25)22-13-15-3-5-17(20)6-4-15/h3-6,9,12,14,16H,7-8,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: GWPOMDBGFLVLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-4-(1-isopropylimidazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-(4-fluorobenzyl)-4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7767936
• LogD (pH = 7.4): 2.41666
• Log P: 2.4457252
• Molar Refractivity: 95.9175 cm^3
• Polarizability: 36.34968 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.32
• LOG S: -3.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4