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

• ChemBase ID: 671881
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: S(=O)(=O)(c1ccc(CN2CC(c3cc(C(=O)O)ccc3)CCC2)cc1)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H23NO4S/c1-26(24,25)19-9-7-15(8-10-19)13-21-11-3-6-18(14-21)16-4-2-5-17(12-16)20(22)23/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,22,23)
• InChIKey: VQBLPYYHUAMDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7825303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15780827
• LogD (pH = 7.4): -0.16563356
• Log P: 0.14780886
• Molar Refractivity: 102.5691 cm^3
• Polarizability: 39.99013 Å^3
• Polar Surface Area: 74.68 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: 2.21
• LOG S: -3.81
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5