1-(oxan-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 861444
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(CC(C(=O)NCCOc2ccccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCOc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c22-19(20-10-14-24-18-6-2-1-3-7-18)16-5-4-11-21(15-16)17-8-12-23-13-9-17/h1-3,6-7,16-17H,4-5,8-15H2,(H,20,22)
• InChIKey: CTVKLTVOCUFHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(oxan-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• Synonyms: N-(2-phenoxyethyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.678114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0170598
• LogD (pH = 7.4): -1.0926151
• Log P: 1.4411567
• Molar Refractivity: 93.9626 cm^3
• Polarizability: 36.914978 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: 3.36
• LOG S: -4.49
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6