1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 483913
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N5O2/c1-2-23-26-14-18(15-27-23)17-29-12-9-19(10-13-29)24(30)28-20-5-7-21(8-6-20)31-22-4-3-11-25-16-22/h3-8,11,14-16,19H,2,9-10,12-13,17H2,1H3,(H,28,30)
• InChIKey: REAPEZXGVWOYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6192191
• LogD (pH = 7.4): 2.3921895
• Log P: 2.9055562
• Molar Refractivity: 121.2594 cm^3
• Polarizability: 46.049652 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -4.23
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6