3-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 724129
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: C1(C(=O)c2ccc(C(C)(C)C)cc2)CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C22H28N2O/c1-22(2,3)20-10-8-18(9-11-20)21(25)19-7-5-13-24(16-19)15-17-6-4-12-23-14-17/h4,6,8-12,14,19H,5,7,13,15-16H2,1-3H3
• InChIKey: PEBXTQMMYAQOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}pyridine
• Synonyms: (4-tert-butylphenyl)[1-(3-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.599075
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9110332
• LogD (pH = 7.4): 3.6503282
• Log P: 4.2252836
• Molar Refractivity: 103.1547 cm^3
• Polarizability: 40.085625 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.46
• LOG S: -3.58
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5