4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol

• ChemBase ID: 704677
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: c1(C(=O)N2CCC(Cc3cc(no3)c3cc(OC)ccc3)(CC2)O)[nH]nnc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C19H21N5O4/c1-27-14-4-2-3-13(9-14)16-10-15(28-22-16)11-19(26)5-7-24(8-6-19)18(25)17-12-20-23-21-17/h2-4,9-10,12,26H,5-8,11H2,1H3,(H,20,21,23)
• InChIKey: VZJXEZQGFBFLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(3H-1,2,3-triazole-4-carbonyl)piperidin-4-ol
• Synonyms: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(1H-1,2,3-triazol-5-ylcarbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1323857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21221243
• LogD (pH = 7.4): -0.8275008
• Log P: 0.3007596
• Molar Refractivity: 102.4905 cm^3
• Polarizability: 39.05207 Å^3
• Polar Surface Area: 117.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.58
• LOG S: -2.81
• Polar Surface Area: 117.37 Å^2
• Rotatable Bonds: 5