1-acetyl-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 632777
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(24)23-9-7-14(8-10-23)19(25)21-12-18-22-16-11-15(20(2,3)4)5-6-17(16)26-18/h5-6,11,14H,7-10,12H2,1-4H3,(H,21,25)
• InChIKey: JKIRXDBVYAGEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5962224
• LogD (pH = 7.4): 1.5962226
• Log P: 1.5962234
• Molar Refractivity: 98.6307 cm^3
• Polarizability: 39.369785 Å^3
• Polar Surface Area: 75.44 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: 2.38
• LOG S: -3.84
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4