N-[4-(2-fluorophenoxy)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 379268
• Molecular Formular: C26H29FN4O2
• Molecular Mass: 448.5324632
• Monoisotopic Mass: 448.22745441
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H29FN4O2/c1-2-5-25-28-16-19(17-29-25)18-31-14-12-20(13-15-31)26(32)30-21-8-10-22(11-9-21)33-24-7-4-3-6-23(24)27/h3-4,6-11,16-17,20H,2,5,12-15,18H2,1H3,(H,30,32)
• InChIKey: GHYWHPMDWRWXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4695106
• LogD (pH = 7.4): 4.1950293
• Log P: 4.706533
• Molar Refractivity: 128.2337 cm^3
• Polarizability: 48.440895 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.15
• LOG S: -5.83
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6