2-(hydroxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase ID: 405378
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-13-15-4-1-2-11-21(15)18(23)20-14-6-8-16(9-7-14)24-17-5-3-10-19-12-17/h3,5-10,12,15,22H,1-2,4,11,13H2,(H,20,23)
• InChIKey: ZLDSGTRSYPFJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.780073
• LogD (pH = 7.4): 1.826771
• Log P: 1.8274087
• Molar Refractivity: 91.5795 cm^3
• Polarizability: 34.876545 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.81
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4