3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2,1-benzoxazole

• ChemBase ID: 843072
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1onc2c1cccc2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H19N3O3/c23-19(18-16-7-1-2-8-17(16)21-25-18)22-10-4-6-15(12-22)24-13-14-5-3-9-20-11-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2
• InChIKey: FJKGJADSRYKVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2,1-benzoxazole
• IUPAC Traditional name: 3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2,1-benzoxazole
• Synonyms: 3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}-2,1-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7963532
• LogD (pH = 7.4): 1.8556762
• Log P: 1.8565016
• Molar Refractivity: 93.0379 cm^3
• Polarizability: 36.380215 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.41
• LOG S: -0.71
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4