N-[(3,4-difluorophenyl)methyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 521426
• Molecular Formular: C19H22F2N4O
• Molecular Mass: 360.4009864
• Monoisotopic Mass: 360.17616778
• SMILES: N1(c2nccnc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H22F2N4O/c20-16-5-3-15(10-17(16)21)11-24-19(26)6-4-14-2-1-9-25(13-14)18-12-22-7-8-23-18/h3,5,7-8,10,12,14H,1-2,4,6,9,11,13H2,(H,24,26)
• InChIKey: OLVVYBLZTZGRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(2-pyrazinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4511344
• LogD (pH = 7.4): 2.4512458
• Log P: 2.4512472
• Molar Refractivity: 95.7316 cm^3
• Polarizability: 35.699764 Å^3
• Polar Surface Area: 58.12 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: 2.78
• LOG S: -5.28
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6