3-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 616504
• Molecular Formular: C19H19NO5S
• Molecular Mass: 373.42286
• Monoisotopic Mass: 373.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H19NO5S/c21-18(17-16-15(11-26-17)24-7-8-25-16)20-6-2-5-14(10-20)12-3-1-4-13(9-12)19(22)23/h1,3-4,9,11,14H,2,5-8,10H2,(H,22,23)
• InChIKey: APFUFVDGRSQWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-yl)benzoic acid
• Synonyms: 3-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2337807
• LogD (pH = 7.4): -0.43112817
• Log P: 2.703978
• Molar Refractivity: 96.7419 cm^3
• Polarizability: 36.613064 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -5.05
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3