1-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}propan-1-ol

• ChemBase ID: 379728
• Molecular Formular: C19H22F2N2O4
• Molecular Mass: 380.3857864
• Monoisotopic Mass: 380.15476363
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F)O
• InChI: InChI=1S/C19H22F2N2O4/c1-2-17(24)12-5-7-23(8-6-12)19(25)16-10-14(27-22-16)11-26-18-4-3-13(20)9-15(18)21/h3-4,9-10,12,17,24H,2,5-8,11H2,1H3
• InChIKey: NIDFFOOWTXMVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5115986
• LogD (pH = 7.4): 2.5115986
• Log P: 2.5115986
• Molar Refractivity: 94.871 cm^3
• Polarizability: 35.41021 Å^3
• Polar Surface Area: 75.8 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: 1.63
• LOG S: -5.0
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5