3-[1-(propane-1-sulfonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 772940
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-2-9-21(19,20)16-8-4-7-14(11-16)12-5-3-6-13(10-12)15(17)18/h3,5-6,10,14H,2,4,7-9,11H2,1H3,(H,17,18)
• InChIKey: BQMJJZYAUUHRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propane-1-sulfonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(propane-1-sulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(propylsulfonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48013368
• LogD (pH = 7.4): -1.1847688
• Log P: 1.950348
• Molar Refractivity: 81.2215 cm^3
• Polarizability: 31.999403 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.14
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4