3-{[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 834993
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(oc(nn1)CCC)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H22N4O2/c1-2-4-15-17-18-16(22-15)20-9-7-19(8-10-20)12-13-5-3-6-14(21)11-13/h3,5-6,11,21H,2,4,7-10,12H2,1H3
• InChIKey: XSWCOEKXTDNMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methyl}phenol
• Synonyms: 3-{[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1353439
• LogD (pH = 7.4): 2.212488
• Log P: 2.283176
• Molar Refractivity: 87.1977 cm^3
• Polarizability: 32.230858 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -0.73
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5