2-(1-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 826173
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: C(=O)(N1C(CCO)CCCC1)c1cc2nc(oc2cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN2O3/c23-17-7-4-15(5-8-17)13-21-24-19-14-16(6-9-20(19)28-21)22(27)25-11-2-1-3-18(25)10-12-26/h4-9,14,18,26H,1-3,10-13H2
• InChIKey: SHYBUXNAMRMJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}piperidin-2-yl)ethanol
• Synonyms: 2-(1-{[2-(4-chlorobenzyl)-1,3-benzoxazol-5-yl]carbonyl}-2-piperidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4592972
• LogD (pH = 7.4): 3.459298
• Log P: 3.459298
• Molar Refractivity: 108.5322 cm^3
• Polarizability: 42.65692 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.51
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5