N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 613319
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: C(=O)(NCC1(c2cc(F)ccc2)CCOCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-21-17-11-14(5-8-22-17)18(24)23-13-19(6-9-25-10-7-19)15-3-2-4-16(20)12-15/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: OIAHKBIYXGWUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.87624
• LogD (pH = 7.4): 1.9720386
• Log P: 1.973419
• Molar Refractivity: 96.3865 cm^3
• Polarizability: 35.52727 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.91
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5