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

• ChemBase ID: 406717
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(CC(C(=O)NCCc2cnccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCc1cccnc1
• InChI: InChI=1S/C18H27N3O2/c22-18(20-9-5-15-3-1-8-19-13-15)16-4-2-10-21(14-16)17-6-11-23-12-7-17/h1,3,8,13,16-17H,2,4-7,9-12,14H2,(H,20,22)
• InChIKey: UECQNXAWVGEIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.646959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9565392
• LogD (pH = 7.4): -1.9425087
• Log P: 0.592569
• Molar Refractivity: 90.6211 cm^3
• Polarizability: 35.337032 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.02
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5