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

• ChemBase ID: 686309
• Molecular Formular: C21H23NO5S
• Molecular Mass: 401.47602
• Monoisotopic Mass: 401.12969384
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H23NO5S/c1-28(26,27)19-7-3-5-17(14-19)20(23)22-10-8-15(9-11-22)12-16-4-2-6-18(13-16)21(24)25/h2-7,13-15H,8-12H2,1H3,(H,24,25)
• InChIKey: OFMOIIUNWKVCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.069495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0419987
• LogD (pH = 7.4): -0.63297796
• Log P: 2.4848876
• Molar Refractivity: 107.5762 cm^3
• Polarizability: 41.33109 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.65
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 5