N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 864319
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: c1(noc2c1CCCC2)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)12-7-8-16(23-10-12)26-9-3-4-13(11-26)24-18(27)17-14-5-1-2-6-15(14)28-25-17/h7-8,10,13H,1-6,9,11H2,(H,24,27)
• InChIKey: QOSDCYKYPURRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4562342
• LogD (pH = 7.4): 3.6412604
• Log P: 3.6442685
• Molar Refractivity: 98.4759 cm^3
• Polarizability: 35.182407 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -6.76
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3