1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase ID: 791612
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C21H21N3O4/c25-20(17-14-28-19(23-17)15-27-16-6-2-1-3-7-16)24-12-9-21(26,10-13-24)18-8-4-5-11-22-18/h1-8,11,14,26H,9-10,12-13,15H2
• InChIKey: ZRBLQIPINOMXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.332701
• LogD (pH = 7.4): 1.372888
• Log P: 1.3734276
• Molar Refractivity: 101.3676 cm^3
• Polarizability: 39.077175 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.52
• LOG S: -2.83
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 5