1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidin-3-ol

• ChemBase ID: 516899
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(nc2c(o1)cc(C(=O)N1CC(O)CCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C20H20N2O4/c1-25-16-6-2-4-13(10-16)19-21-17-8-7-14(11-18(17)26-19)20(24)22-9-3-5-15(23)12-22/h2,4,6-8,10-11,15,23H,3,5,9,12H2,1H3
• InChIKey: FDTMLUNHWICKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]piperidin-3-ol
• Synonyms: 1-{[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2604184
• LogD (pH = 7.4): 2.2604194
• Log P: 2.2604194
• Molar Refractivity: 106.6632 cm^3
• Polarizability: 38.551983 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.34
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2