3-[1-(cyclopropanesulfonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 446465
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)C1CC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C15H19NO4S/c17-15(18)12-4-1-3-11(9-12)13-5-2-8-16(10-13)21(19,20)14-6-7-14/h1,3-4,9,13-14H,2,5-8,10H2,(H,17,18)
• InChIKey: OWIAZJSQGBGOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(cyclopropylsulfonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2185571
• LogD (pH = 7.4): -1.4463453
• Log P: 1.6887714
• Molar Refractivity: 79.2839 cm^3
• Polarizability: 31.282907 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: 2.43
• LOG S: -3.53
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3