4-(4-fluorophenyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol

• ChemBase ID: 780845
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2/c1-20-16-12-13(6-9-21-16)17(23)22-10-7-18(24,8-11-22)14-2-4-15(19)5-3-14/h2-6,9,12,24H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: PJQGZFOYZFFWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• Synonyms: 4-(4-fluorophenyl)-1-[2-(methylamino)isonicotinoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1406124
• LogD (pH = 7.4): 1.2285506
• Log P: 1.2298049
• Molar Refractivity: 91.7231 cm^3
• Polarizability: 33.618633 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -2.6
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3