3-{1-[(4,4-dimethylpiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 335859
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCC(CC1)(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)N1CCC(CC1)(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-19(2)8-11-20(12-9-19)26(24,25)21-10-4-7-17(14-21)15-5-3-6-16(13-15)18(22)23/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,22,23)
• InChIKey: LOMASRQRINGQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4,4-dimethylpiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(4,4-dimethylpiperidin-1-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(4,4-dimethylpiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8773432
• LogD (pH = 7.4): -0.7875584
• Log P: 2.3475585
• Molar Refractivity: 101.5589 cm^3
• Polarizability: 40.148983 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.19
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2