3-fluoro-N-methyl-N-(oxan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 780314
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: C(=O)(c1c(F)cncc1)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1ccncc1F)CC1CCCCO1
• InChI: InChI=1S/C13H17FN2O2/c1-16(9-10-4-2-3-7-18-10)13(17)11-5-6-15-8-12(11)14/h5-6,8,10H,2-4,7,9H2,1H3
• InChIKey: AOBYCFFUMXSQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-methyl-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: 3-fluoro-N-methyl-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
• Synonyms: 3-fluoro-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 65.845 cm^3
• Polarizability: 24.8434 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0593964
• LogD (pH = 7.4): 1.0594251
• Log P: 1.0594255

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: -0.64
• LOG S: -1.8