N-[(2-ethoxypyridin-3-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase ID: 391079
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(CCC(C(=O)NCc2c(nccc2)OCC)CC1)C1CCOCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-25-19-16(4-3-9-20-19)14-21-18(23)15-5-10-22(11-6-15)17-7-12-24-13-8-17/h3-4,9,15,17H,2,5-8,10-14H2,1H3,(H,21,23)
• InChIKey: IZKAVJRGRRBKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.341343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4828265
• LogD (pH = 7.4): -1.3433301
• Log P: 0.94159454
• Molar Refractivity: 97.5454 cm^3
• Polarizability: 37.86322 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -4.14
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6