3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 449106
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c23-18(13-22-16-9-1-2-10-17(16)25-19(22)24)21-12-6-4-8-15(21)14-7-3-5-11-20-14/h1-3,5,7,9-11,15H,4,6,8,12-13H2
• InChIKey: LFKWMHLXCUYZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098141
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9504076
• LogD (pH = 7.4): 1.9644977
• Log P: 1.9646806
• Molar Refractivity: 90.9011 cm^3
• Polarizability: 35.38073 Å^3
• Polar Surface Area: 62.74 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: 1.97
• LOG S: -2.04
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3