1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 574584
• Molecular Formular: C26H31FN4O
• Molecular Mass: 434.5489432
• Monoisotopic Mass: 434.24818985
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H31FN4O/c1-2-3-10-25-28-17-24(29-25)18-31-13-11-19(12-14-31)26(32)30-23-9-5-7-21(16-23)20-6-4-8-22(27)15-20/h4-9,15-17,19H,2-3,10-14,18H2,1H3,(H,28,29)(H,30,32)
• InChIKey: SAPMSGUPRIQRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.973502
• LogD (pH = 7.4): 4.5153894
• Log P: 4.887722
• Molar Refractivity: 127.3147 cm^3
• Polarizability: 49.512276 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.78
• LOG S: -6.5
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6