3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 855117
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O2/c21-16(14-12-5-1-2-6-13(12)22-19-14)20-9-3-4-11(10-20)15-17-7-8-18-15/h7-8,11H,1-6,9-10H2,(H,17,18)
• InChIKey: JBJJVGWDJMCDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91216695
• LogD (pH = 7.4): 1.6254599
• Log P: 1.6681862
• Molar Refractivity: 82.5512 cm^3
• Polarizability: 30.568256 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -2.64
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2