N-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}pyridin-2-amine

• ChemBase ID: 564570
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C21H22N4O3/c26-21(18-14-28-20(24-18)15-27-17-6-2-1-3-7-17)25-12-9-16(10-13-25)23-19-8-4-5-11-22-19/h1-8,11,14,16H,9-10,12-13,15H2,(H,22,23)
• InChIKey: RICMYATTWZQCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}pyridin-2-amine
• IUPAC Traditional name: N-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}pyridin-2-amine
• Synonyms: N-(1-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}piperidin-4-yl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90962887
• LogD (pH = 7.4): 1.8359205
• Log P: 1.898394
• Molar Refractivity: 105.5414 cm^3
• Polarizability: 39.59016 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.61
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6