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

• ChemBase ID: 865183
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(C(=O)O)ccc2)CCC1)C
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C15H21NO4S/c1-21(19,20)11-13-5-3-7-16(10-13)9-12-4-2-6-14(8-12)15(17)18/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,17,18)
• InChIKey: OKBYQVGXRBREDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5690167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8263849
• LogD (pH = 7.4): -2.1898098
• Log P: -1.829697
• Molar Refractivity: 82.4891 cm^3
• Polarizability: 32.376644 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: 0.82
• LOG S: -2.17
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5