N-[2-(2-methylphenoxy)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 545765
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(CC(C(=O)NCCOc2c(C)cccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCOc1ccccc1C
• InChI: InChI=1S/C20H30N2O3/c1-16-5-2-3-7-19(16)25-14-10-21-20(23)17-6-4-11-22(15-17)18-8-12-24-13-9-18/h2-3,5,7,17-18H,4,6,8-15H2,1H3,(H,21,23)
• InChIKey: PWTULIQDORNCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylphenoxy)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-methylphenoxy)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(2-methylphenoxy)ethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.745818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5036384
• LogD (pH = 7.4): -0.5791937
• Log P: 1.9545782
• Molar Refractivity: 99.0038 cm^3
• Polarizability: 38.67994 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.99
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6