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

• ChemBase ID: 769308
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(CC(C(=O)NCCNc2cnccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCNc1cccnc1
• InChI: InChI=1S/C18H28N4O2/c23-18(21-9-8-20-16-4-1-7-19-13-16)15-3-2-10-22(14-15)17-5-11-24-12-6-17/h1,4,7,13,15,17,20H,2-3,5-6,8-12,14H2,(H,21,23)
• InChIKey: NHBBNXQYAFQJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.666684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.880772
• LogD (pH = 7.4): -2.6852207
• Log P: -0.14606631
• Molar Refractivity: 95.5363 cm^3
• Polarizability: 36.482903 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.36
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6