{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase ID: 495635
• Molecular Formular: C22H21F2N3O4
• Molecular Mass: 429.4166464
• Monoisotopic Mass: 429.15001261
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H21F2N3O4/c23-16-4-3-5-17(24)21(16)30-13-15-12-19(26-31-15)22(29)27-10-7-14(8-11-27)20(28)18-6-1-2-9-25-18/h1-6,9,12,14,20,28H,7-8,10-11,13H2
• InChIKey: VMIBTSSSLIMMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: {1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• Synonyms: [1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl](2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.323366
• LogD (pH = 7.4): 2.3720691
• Log P: 2.37273
• Molar Refractivity: 107.607 cm^3
• Polarizability: 40.3918 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -5.34
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6