4-[5-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase ID: 774656
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: n1c(noc1CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H26N4O4/c25-17-4-2-1-3-16(17)24-11-9-23(10-12-24)13-18-21-19(22-28-18)14-5-7-15(8-6-14)20(26)27/h5-8,16-17,25H,1-4,9-13H2,(H,26,27)/t16-,17-/m0/s1
• InChIKey: FISWLWXNODSVKH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[5-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• Synonyms: 4-[5-({4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3445287
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6371275
• LogD (pH = 7.4): -0.67126364
• Log P: -0.63433164
• Molar Refractivity: 115.6369 cm^3
• Polarizability: 40.53541 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.65
• LOG S: -4.28
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 5