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

• ChemBase ID: 444578
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)C)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H25N5O2/c1-17-25-12-18(13-26-17)15-28-11-5-6-19(16-28)23(29)27-21-8-2-3-9-22(21)30-20-7-4-10-24-14-20/h2-4,7-10,12-14,19H,5-6,11,15-16H2,1H3,(H,27,29)
• InChIKey: OKPPWGGAVDFNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.024354992
• LogD (pH = 7.4): 1.8193668
• Log P: 2.402526
• Molar Refractivity: 116.4785 cm^3
• Polarizability: 44.21016 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -3.93
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6