3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 667278
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)NCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27FN4O/c22-19-8-2-6-17(12-19)13-24-21(27)26-10-3-7-18(15-26)20-23-9-11-25(20)14-16-4-1-5-16/h2,6,8-9,11-12,16,18H,1,3-5,7,10,13-15H2,(H,24,27)
• InChIKey: PAMJPDZSVRRQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(3-fluorobenzyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3867655
• LogD (pH = 7.4): 3.0246131
• Log P: 3.0533957
• Molar Refractivity: 103.1391 cm^3
• Polarizability: 39.30189 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: 2.95
• LOG S: -4.42
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5