3-[1-(4-methanesulfonylbenzoyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 595247
• Molecular Formular: C20H21NO5S
• Molecular Mass: 387.44944
• Monoisotopic Mass: 387.11404378
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H21NO5S/c1-27(25,26)18-9-7-14(8-10-18)19(22)21-11-3-6-17(13-21)15-4-2-5-16(12-15)20(23)24/h2,4-5,7-10,12,17H,3,6,11,13H2,1H3,(H,23,24)
• InChIKey: HUBQQHLGSNOCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methanesulfonylbenzoyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(4-methanesulfonylbenzoyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[4-(methylsulfonyl)benzoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6480753
• LogD (pH = 7.4): -1.0168335
• Log P: 2.1182725
• Molar Refractivity: 102.8982 cm^3
• Polarizability: 39.56986 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -3.23
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4