3-{1-[2-(4-methanesulfonylphenyl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 592887
• Molecular Formular: C21H23NO5S
• Molecular Mass: 401.47602
• Monoisotopic Mass: 401.12969384
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H23NO5S/c1-28(26,27)19-9-7-15(8-10-19)12-20(23)22-11-3-6-18(14-22)16-4-2-5-17(13-16)21(24)25/h2,4-5,7-10,13,18H,3,6,11-12,14H2,1H3,(H,24,25)
• InChIKey: XOOBWELGDBVQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-methanesulfonylphenyl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(4-methanesulfonylphenyl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[4-(methylsulfonyl)phenyl]acetyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6282408
• LogD (pH = 7.4): -1.0366681
• Log P: 2.098438
• Molar Refractivity: 106.9496 cm^3
• Polarizability: 41.614323 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: 1.96
• LOG S: -3.8
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 5