4-(4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase ID: 424191
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2ccc(C#CCCO)cc2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-16-4-3-5-18-8-10-19(11-9-18)17-24-12-14-25(15-13-24)22-23-20-6-1-2-7-21(20)27-22/h1-2,6-11,26H,4,12-17H2
• InChIKey: JPFCDWGVQTXZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC Traditional name: 4-(4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• Synonyms: 4-(4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7682219
• LogD (pH = 7.4): 3.369637
• Log P: 3.6789074
• Molar Refractivity: 104.4905 cm^3
• Polarizability: 41.450695 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -2.94
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 6