4-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzoic acid

• ChemBase ID: 597087
• Molecular Formular: C21H25NO2
• Molecular Mass: 323.4287
• Monoisotopic Mass: 323.18852905
• SMILES: c1(cc(C(=O)O)ccc1C)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cc(ccc1C)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C21H25NO2/c1-15-6-7-19(21(23)24)14-20(15)18-10-8-17(9-11-18)16(2)22-12-4-3-5-13-22/h6-11,14,16H,3-5,12-13H2,1-2H3,(H,23,24)
• InChIKey: XJFZHLLLLXESJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzoic acid
• IUPAC Traditional name: 4-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzoic acid
• Synonyms: 6-methyl-4'-(1-piperidin-1-ylethyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.192023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.252283
• LogD (pH = 7.4): 2.2678294
• Log P: 2.2683973
• Molar Refractivity: 98.5951 cm^3
• Polarizability: 39.10581 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 5.18
• LOG S: -5.98