3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 635384
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H21NO4S/c1-25-12-16-7-8-17(24-16)18(21)20-9-3-6-15(11-20)13-4-2-5-14(10-13)19(22)23/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3,(H,22,23)
• InChIKey: UBCRSNXXNCPKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)benzoic acid
• Synonyms: 3-(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5031359
• LogD (pH = 7.4): -0.16177294
• Log P: 2.9733331
• Molar Refractivity: 98.8125 cm^3
• Polarizability: 37.19474 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.37
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5