1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 846491
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-2-28-17-18(14-25-28)16-27-12-9-19(10-13-27)23(29)26-20-5-7-21(8-6-20)30-22-4-3-11-24-15-22/h3-8,11,14-15,17,19H,2,9-10,12-13,16H2,1H3,(H,26,29)
• InChIKey: BEMFMXSHFMBHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0813283
• LogD (pH = 7.4): 1.7349058
• Log P: 2.489338
• Molar Refractivity: 128.9958 cm^3
• Polarizability: 44.64291 Å^3
• Polar Surface Area: 72.28 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: 2.25
• LOG S: -4.19
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6