6-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase ID: 358994
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: n1c(C(=O)N)cncc1N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cncc(n1)C(=O)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c19-14-4-2-13(3-5-14)8-18(12-24)6-1-7-23(11-18)16-10-21-9-15(22-16)17(20)25/h2-5,9-10,24H,1,6-8,11-12H2,(H2,20,25)
• InChIKey: MCTLSQYQBQKNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC Traditional name: 6-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• Synonyms: 6-[3-(4-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5105354
• LogD (pH = 7.4): 1.5105368
• Log P: 1.5105362
• Molar Refractivity: 92.8915 cm^3
• Polarizability: 34.52904 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.68
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5