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

• ChemBase ID: 420923
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(CC(C)(C)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(C)(C)C)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H29N3O2/c1-24(2,3)16-27-14-12-17(13-15-27)22(28)25-19-10-8-18(9-11-19)23-26-20-6-4-5-7-21(20)29-23/h4-11,17H,12-16H2,1-3H3,(H,25,28)
• InChIKey: WHGRAPOZMDBPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2865293
• LogD (pH = 7.4): 2.5053732
• Log P: 4.691276
• Molar Refractivity: 126.5563 cm^3
• Polarizability: 46.40059 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.61
• LOG S: -5.36
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5