2-(1,2-benzoxazol-3-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 518325
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: N1(C(=O)Cc2noc3c2cccc3)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cc1noc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c23-19(13-16-14-7-1-2-10-18(14)24-21-16)22-12-6-4-9-17(22)15-8-3-5-11-20-15/h1-3,5,7-8,10-11,17H,4,6,9,12-13H2
• InChIKey: BARLRGCJKYXLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 3-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6569989
• LogD (pH = 7.4): 2.6710894
• Log P: 2.6712723
• Molar Refractivity: 90.1997 cm^3
• Polarizability: 35.896152 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -1.91
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3