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

• ChemBase ID: 642564
• Molecular Formular: C21H24F2N4O2
• Molecular Mass: 402.4376664
• Monoisotopic Mass: 402.18673247
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)Cc1nccnc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1cnccn1
• InChI: InChI=1S/C21H24F2N4O2/c22-18-5-3-16(10-19(18)23)12-26-20(28)6-4-15-2-1-9-27(14-15)21(29)11-17-13-24-7-8-25-17/h3,5,7-8,10,13,15H,1-2,4,6,9,11-12,14H2,(H,26,28)
• InChIKey: YOJCIGLRFWEOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4127505
• LogD (pH = 7.4): 1.4127539
• Log P: 1.412754
• Molar Refractivity: 103.5407 cm^3
• Polarizability: 39.47778 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.65
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7