2-[1-(1-methylpiperidin-4-yl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 317722
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1nocc1
• InChI: InChI=1S/C16H28N4O2/c1-18-6-2-15(3-7-18)20-9-8-19(13-16(20)4-10-21)12-14-5-11-22-17-14/h5,11,15-16,21H,2-4,6-10,12-13H2,1H3
• InChIKey: BOJORUFSFGQMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methylpiperidin-4-yl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-methylpiperidin-4-yl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(3-isoxazolylmethyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.826282
• LogD (pH = 7.4): -2.1255383
• Log P: -0.33578962
• Molar Refractivity: 87.8496 cm^3
• Polarizability: 33.99236 Å^3
• Polar Surface Area: 55.98 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: 0.03
• LOG S: 0.83
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 5