N-methyl-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 436986
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1cnccc1)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1cccnc1)CCC1CCCCO1
• InChI: InChI=1S/C14H20N2O2/c1-16(9-7-13-6-2-3-10-18-13)14(17)12-5-4-8-15-11-12/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3
• InChIKey: HSGKHARKIUERQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 0.19
• LOG S: -2.48

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9717179
• LogD (pH = 7.4): 0.9766203
• Log P: 0.97668326
• Molar Refractivity: 70.494 cm^3
• Polarizability: 26.961649 Å^3
• Polar Surface Area: 42.43 Å^2