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

• ChemBase ID: 349239
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O2/c21-16(14-12-3-1-2-4-13(12)22-19-14)20-9-5-11(6-10-20)15-17-7-8-18-15/h7-8,11H,1-6,9-10H2,(H,17,18)
• InChIKey: QJATWZUXNJQZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74402297
• LogD (pH = 7.4): 1.4670318
• Log P: 1.5122787
• Molar Refractivity: 82.7052 cm^3
• Polarizability: 30.568344 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: -0.11
• LOG S: -2.61
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2