3-cyano-N-[6-(3-methoxyphenoxy)pyridin-3-yl]piperidine-1-carboxamide

• ChemBase ID: 793751
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1ccc(nc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C19H20N4O3/c1-25-16-5-2-6-17(10-16)26-18-8-7-15(12-21-18)22-19(24)23-9-3-4-14(11-20)13-23/h2,5-8,10,12,14H,3-4,9,13H2,1H3,(H,22,24)
• InChIKey: VPBQOSQYJWAMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-[6-(3-methoxyphenoxy)pyridin-3-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-cyano-N-[6-(3-methoxyphenoxy)pyridin-3-yl]piperidine-1-carboxamide
• Synonyms: 3-cyano-N-[6-(3-methoxyphenoxy)pyridin-3-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3311172
• LogD (pH = 7.4): 2.3311257
• Log P: 2.3311307
• Molar Refractivity: 97.4589 cm^3
• Polarizability: 36.63499 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.62
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4