1-(3-hydroxy-2,2-dimethylpropyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 641544
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: n1c(cc(o1)CC1(CCN(CC(CO)(C)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: OCC(CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC)(C)C
• InChI: InChI=1S/C21H30N2O4/c1-20(2,15-24)14-23-9-7-21(25,8-10-23)13-18-12-19(22-27-18)16-5-4-6-17(11-16)26-3/h4-6,11-12,24-25H,7-10,13-15H2,1-3H3
• InChIKey: RKKIUJDCEOSRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-2,2-dimethylpropyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-(3-hydroxy-2,2-dimethylpropyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• Synonyms: 1-(3-hydroxy-2,2-dimethylpropyl)-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.214285
• LogD (pH = 7.4): 0.52323765
• Log P: 1.7179145
• Molar Refractivity: 105.5439 cm^3
• Polarizability: 41.993557 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.55
• LOG S: -3.21
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6