3-(4-tert-butylbenzoyl)-1-cyclobutylpiperidine

• ChemBase ID: 460989
• Molecular Formular: C20H29NO
• Molecular Mass: 299.45036
• Monoisotopic Mass: 299.22491455
• SMILES: N1(CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)C1CCC1
• InChI: InChI=1S/C20H29NO/c1-20(2,3)17-11-9-15(10-12-17)19(22)16-6-5-13-21(14-16)18-7-4-8-18/h9-12,16,18H,4-8,13-14H2,1-3H3
• InChIKey: OFAKQYNSJPVCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylbenzoyl)-1-cyclobutylpiperidine
• IUPAC Traditional name: 3-(4-tert-butylbenzoyl)-1-cyclobutylpiperidine
• Synonyms: (4-tert-butylphenyl)(1-cyclobutyl-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.599855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5972476
• LogD (pH = 7.4): 3.3000226
• Log P: 4.628616
• Molar Refractivity: 92.5112 cm^3
• Polarizability: 36.187103 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.91
• LOG S: -4.06
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4