1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 717811
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1c(oc2c1cc(C(=O)N1CC(C(=O)N)CCC1)cc2)Cc1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c22-20(25)16-7-4-10-24(13-16)21(26)15-8-9-18-17(12-15)23-19(27-18)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16H,4,7,10-11,13H2,(H2,22,25)
• InChIKey: AXPYOVMXMQREPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-3-carboxamide
• Synonyms: 1-[(2-benzyl-1,3-benzoxazol-5-yl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.997337
• LogD (pH = 7.4): 1.9973378
• Log P: 1.9973378
• Molar Refractivity: 100.8076 cm^3
• Polarizability: 39.541138 Å^3
• Polar Surface Area: 89.43 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: 1.88
• LOG S: -3.67
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4