2-(2-chloro-6-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 865695
• Molecular Formular: C17H18ClFN4O
• Molecular Mass: 348.8024232
• Monoisotopic Mass: 348.11531712
• SMILES: N1(c2nccnc2)CC(NC(=O)Cc2c(F)cccc2Cl)CCC1
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NC1CCCN(C1)c1nccnc1
• InChI: InChI=1S/C17H18ClFN4O/c18-14-4-1-5-15(19)13(14)9-17(24)22-12-3-2-8-23(11-12)16-10-20-6-7-21-16/h1,4-7,10,12H,2-3,8-9,11H2,(H,22,24)
• InChIKey: SATVRORULORQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• Synonyms: 2-(2-chloro-6-fluorophenyl)-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.051759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3088062
• LogD (pH = 7.4): 2.308914
• Log P: 2.308916
• Molar Refractivity: 90.8342 cm^3
• Polarizability: 34.234867 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.63
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4