N-(oxan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 618519
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2COCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCOC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-21(16-5-6-20(23-13-16)24-17-3-2-12-27-15-17)25-10-7-18(8-11-25)28-19-4-1-9-22-14-19/h1,4-6,9,13-14,17-18H,2-3,7-8,10-12,15H2,(H,23,24)
• InChIKey: PRHBKSDAXUGRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(oxan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}-N-(tetrahydro-2H-pyran-3-yl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.40284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7907725
• LogD (pH = 7.4): 0.971312
• Log P: 0.9739293
• Molar Refractivity: 107.3622 cm^3
• Polarizability: 40.443058 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.97
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5