3-{2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 519457
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCC(CC1)c1ccncc1
• Canonical SMILES: O=c1oc2c(n1CCN1CCC(CC1)c1ccncc1)cccc2
• InChI: InChI=1S/C19H21N3O2/c23-19-22(17-3-1-2-4-18(17)24-19)14-13-21-11-7-16(8-12-21)15-5-9-20-10-6-15/h1-6,9-10,16H,7-8,11-14H2
• InChIKey: ZAFKETDLFQTAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6120266
• LogD (pH = 7.4): 1.278603
• Log P: 2.267854
• Molar Refractivity: 92.0279 cm^3
• Polarizability: 35.609463 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -1.12
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4