1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 655462
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nccnc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C19H21FN4O2/c1-23(13-17-10-21-7-8-22-17)19(26)15-5-6-18(25)24(12-15)11-14-3-2-4-16(20)9-14/h2-4,7-10,15H,5-6,11-13H2,1H3
• InChIKey: APAAJWYESBVDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-N-methyl-6-oxo-N-(2-pyrazinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.34547213
• Molar Refractivity: 94.0627 cm^3
• Polarizability: 36.085426 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3454691
• LogD (pH = 7.4): 0.3454721

供应商提供(Chembridge)

• Log P: 0.31
• LOG S: -1.36
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0