1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 410423
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H27FN4O2/c1-2-29-17-18(15-26-29)16-28-13-11-19(12-14-28)24(30)27-20-7-9-21(10-8-20)31-23-6-4-3-5-22(23)25/h3-10,15,17,19H,2,11-14,16H2,1H3,(H,27,30)
• InChIKey: WTMSHJWNMXAAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.326568
• LogD (pH = 7.4): 3.0961494
• Log P: 3.8497124
• Molar Refractivity: 131.3691 cm^3
• Polarizability: 45.19645 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: 3.69
• LOG S: -5.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6