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

• ChemBase ID: 682481
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(CCC(C(=O)NCCc2ncccc2)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCCc1ccccn1
• InChI: InChI=1S/C18H27N3O2/c22-18(20-10-4-16-3-1-2-9-19-16)15-5-11-21(12-6-15)17-7-13-23-14-8-17/h1-3,9,15,17H,4-8,10-14H2,(H,20,22)
• InChIKey: MDXMRVATGJTZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.667881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0013223
• LogD (pH = 7.4): -1.819017
• Log P: 0.46648496
• Molar Refractivity: 90.1973 cm^3
• Polarizability: 35.337536 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: 2.08
• LOG S: -1.99
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5