N-[4-(2-fluorophenoxy)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 430153
• Molecular Formular: C26H29FN4O2
• Molecular Mass: 448.5324632
• Monoisotopic Mass: 448.22745441
• SMILES: n1c(c(nc(c1C)C)C)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H29FN4O2/c1-17-18(2)29-24(19(3)28-17)16-31-14-12-20(13-15-31)26(32)30-21-8-10-22(11-9-21)33-25-7-5-4-6-23(25)27/h4-11,20H,12-16H2,1-3H3,(H,30,32)
• InChIKey: XALITIZLMBJKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2794877
• LogD (pH = 7.4): 2.838638
• Log P: 3.1052818
• Molar Refractivity: 126.6556 cm^3
• Polarizability: 48.287212 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -5.79
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6