1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 857191
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H23NO3/c1-10-9-11(2)13(4)15(12(10)3)16(19)18-7-5-14(6-8-18)17(20)21/h9,14H,5-8H2,1-4H3,(H,20,21)
• InChIKey: MJOVHBAHCAXGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.178793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.059249
• LogD (pH = 7.4): 0.3502547
• Log P: 3.3980343
• Molar Refractivity: 83.4765 cm^3
• Polarizability: 31.05788 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.17
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2