6-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase ID: 571847
• Molecular Formular: C19H18FN3O2
• Molecular Mass: 339.3635232
• Monoisotopic Mass: 339.13830505
• SMILES: N1(c2nc(C#N)ccc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C19H18FN3O2/c1-25-17-8-7-13(10-16(17)20)19(24)14-4-3-9-23(12-14)18-6-2-5-15(11-21)22-18/h2,5-8,10,14H,3-4,9,12H2,1H3
• InChIKey: DRCDKXQLNUACGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile
• Synonyms: 6-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.225721
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.668094
• LogD (pH = 7.4): 3.6683064
• Log P: 3.6683092
• Molar Refractivity: 92.7174 cm^3
• Polarizability: 34.57237 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -4.25
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 4