1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 558637
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(C(=O)c1cccnc1)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H17N3O3/c23-17(13-5-3-9-20-11-13)19(24)22-10-4-6-14(12-22)18-21-15-7-1-2-8-16(15)25-18/h1-3,5,7-9,11,14H,4,6,10,12H2
• InChIKey: ZUMIJLCVMSPEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.805124
• LogD (pH = 7.4): 1.8084756
• Log P: 1.8085185
• Molar Refractivity: 90.4624 cm^3
• Polarizability: 35.93897 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -2.88
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3