1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase ID: 503055
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(C(=O)N2CC(O)CCC2)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C21H22N2O5/c1-26-19-8-9-20(17-7-3-2-6-16(17)19)27-13-15-11-18(22-28-15)21(25)23-10-4-5-14(24)12-23/h2-3,6-9,11,14,24H,4-5,10,12-13H2,1H3
• InChIKey: VBJZOLYLBZLLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC Traditional name: 1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• Synonyms: 1-[(5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.115705
• LogD (pH = 7.4): 2.115705
• Log P: 2.115705
• Molar Refractivity: 103.37 cm^3
• Polarizability: 40.39154 Å^3
• Polar Surface Area: 85.03 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: 2.19
• LOG S: -4.58
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 4