3-[1-(propane-2-sulfonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 516956
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)C(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C15H21NO4S/c1-11(2)21(19,20)16-8-4-7-14(10-16)12-5-3-6-13(9-12)15(17)18/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: YOJUHVOMJZVOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propane-2-sulfonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(propane-2-sulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(isopropylsulfonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52637553
• LogD (pH = 7.4): -1.1385269
• Log P: 1.9965899
• Molar Refractivity: 81.2401 cm^3
• Polarizability: 31.999403 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.98
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3