N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyridin-4-yl)propanamide

• ChemBase ID: 371695
• Molecular Formular: C20H23F2N3O
• Molecular Mass: 359.4129264
• Monoisotopic Mass: 359.18091881
• SMILES: N1(Cc2cc(cc(c2)F)F)CCC(NC(=O)CCc2ccncc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cc(F)cc(c1)F)CCc1ccncc1
• InChI: InChI=1S/C20H23F2N3O/c21-17-11-16(12-18(22)13-17)14-25-9-5-19(6-10-25)24-20(26)2-1-15-3-7-23-8-4-15/h3-4,7-8,11-13,19H,1-2,5-6,9-10,14H2,(H,24,26)
• InChIKey: UWQOWPGNADUCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyridin-4-yl)propanamide
• Synonyms: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49435174
• LogD (pH = 7.4): 2.0856462
• Log P: 2.291307
• Molar Refractivity: 97.0251 cm^3
• Polarizability: 36.9322 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -2.02
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6