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

• ChemBase ID: 717154
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(n(ccn1)CC)CN1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C25H30N4O2/c1-3-29-16-14-26-24(29)18-28-15-6-7-20(17-28)25(30)27-23-9-5-4-8-22(23)19-10-12-21(31-2)13-11-19/h4-5,8-14,16,20H,3,6-7,15,17-18H2,1-2H3,(H,27,30)
• InChIKey: OZMATVJWVIWYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.33806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7207305
• LogD (pH = 7.4): 3.2556057
• Log P: 3.6026971
• Molar Refractivity: 124.6324 cm^3
• Polarizability: 48.71158 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -4.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5