4-hydroxy-1-[2-(3-methylphenyl)benzoyl]piperidine-4-carboxylic acid

• ChemBase ID: 560333
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(c1c(c2cc(ccc2)C)cccc1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-14-5-4-6-15(13-14)16-7-2-3-8-17(16)18(22)21-11-9-20(25,10-12-21)19(23)24/h2-8,13,25H,9-12H2,1H3,(H,23,24)
• InChIKey: UVFVCQVJTVZULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[2-(3-methylphenyl)benzoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[2-(3-methylphenyl)benzoyl]piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[(3'-methylbiphenyl-2-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.700292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6575423
• LogD (pH = 7.4): -0.8492842
• Log P: 2.456075
• Molar Refractivity: 94.9559 cm^3
• Polarizability: 37.318275 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.65
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3