N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 696945
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(Cc3nocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H22N4O3/c28-22(16-9-12-27(13-10-16)15-19-11-14-29-26-19)24-18-7-5-17(6-8-18)23-25-20-3-1-2-4-21(20)30-23/h1-8,11,14,16H,9-10,12-13,15H2,(H,24,28)
• InChIKey: XPVVDRXFRILOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(3-isoxazolylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6638635
• LogD (pH = 7.4): 3.0731697
• Log P: 3.2394621
• Molar Refractivity: 123.9464 cm^3
• Polarizability: 44.561256 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -4.54
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5