N-(6-phenoxypyridin-3-yl)-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxamide

• ChemBase ID: 445084
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: N1(C(=O)CCc2c[nH]nc2)CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1c[nH]nc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H25N5O3/c29-22(9-6-17-14-25-26-15-17)28-12-10-18(11-13-28)23(30)27-19-7-8-21(24-16-19)31-20-4-2-1-3-5-20/h1-5,7-8,14-16,18H,6,9-13H2,(H,25,26)(H,27,30)
• InChIKey: CGVOIOMQNOQTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.874107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3844829
• LogD (pH = 7.4): 2.3846378
• Log P: 2.3846412
• Molar Refractivity: 118.3262 cm^3
• Polarizability: 44.423954 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -4.94
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7