2-({4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 453571
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1cc(O)c2c(n1)cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)18-21-19(22-26-18)24-9-7-23(8-10-24)12-14-11-17(25)15-5-3-4-6-16(15)20-14/h3-6,11,13H,7-10,12H2,1-2H3,(H,20,25)
• InChIKey: KTKANQRIUOVAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 2-{[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021711
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.93793
• LogD (pH = 7.4): 3.3030488
• Log P: 3.3118422
• Molar Refractivity: 100.7335 cm^3
• Polarizability: 38.825855 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -2.36
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4