4-{[1-(1,1-dioxo-1λ6-thiane-4-carbonyl)piperidin-3-yl]methyl}benzoic acid

• ChemBase ID: 694604
• Molecular Formular: C19H25NO5S
• Molecular Mass: 379.4705
• Monoisotopic Mass: 379.14534391
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1ccc(cc1)C(=O)O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H25NO5S/c21-18(16-7-10-26(24,25)11-8-16)20-9-1-2-15(13-20)12-14-3-5-17(6-4-14)19(22)23/h3-6,15-16H,1-2,7-13H2,(H,22,23)
• InChIKey: GYMDRKYGIOGDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)piperidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)piperidin-3-yl]methyl}benzoic acid
• Synonyms: 4-({1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.068007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27612215
• LogD (pH = 7.4): -1.9505739
• Log P: 1.1682214
• Molar Refractivity: 98.9303 cm^3
• Polarizability: 38.72746 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.34
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4