N-[4-(2-fluorophenoxy)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 434668
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H27FN4O2/c25-22-5-1-2-6-23(22)31-21-9-7-20(8-10-21)27-24(30)19-11-17-28(18-12-19)14-4-16-29-15-3-13-26-29/h1-3,5-10,13,15,19H,4,11-12,14,16-18H2,(H,27,30)
• InChIKey: BDXRSJIGSBMHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31067786
• LogD (pH = 7.4): 1.7502276
• Log P: 3.6301117
• Molar Refractivity: 130.9623 cm^3
• Polarizability: 45.20057 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -5.39
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8