3-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 822609
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2c(F)cncc2)CCC1
• Canonical SMILES: O=C(c1ccncc1F)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H18FN5O/c17-14-10-18-7-4-13(14)15(23)21-9-12-3-1-8-22(11-12)16-19-5-2-6-20-16/h2,4-7,10,12H,1,3,8-9,11H2,(H,21,23)
• InChIKey: PJKURYXAOULISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: 3-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: 3-fluoro-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.505216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1456832
• LogD (pH = 7.4): 1.1479195
• Log P: 1.1479511
• Molar Refractivity: 85.3717 cm^3
• Polarizability: 31.249386 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.18
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4