1-[(2,3-difluorophenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 757967
• Molecular Formular: C22H22F2N4O
• Molecular Mass: 396.4330864
• Monoisotopic Mass: 396.17616778
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3c(c(F)ccc3)F)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1F)F)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H22F2N4O/c23-20-9-1-5-16(21(20)24)14-27-11-3-6-17(15-27)22(29)26-18-7-2-8-19(13-18)28-12-4-10-25-28/h1-2,4-5,7-10,12-13,17H,3,6,11,14-15H2,(H,26,29)
• InChIKey: VPZMGFOZJLKOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2,3-difluorobenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8941435
• LogD (pH = 7.4): 3.5568974
• Log P: 3.949185
• Molar Refractivity: 109.9004 cm^3
• Polarizability: 41.195522 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: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -5.29
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5