4-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 560255
• Molecular Formular: C19H19NO4S
• Molecular Mass: 357.42346
• Monoisotopic Mass: 357.10347909
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H19NO4S/c1-12(21)17-9-16(11-25-17)18(22)20-8-2-3-15(10-20)13-4-6-14(7-5-13)19(23)24/h4-7,9,11,15H,2-3,8,10H2,1H3,(H,23,24)
• InChIKey: JFNPPERKYSBOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(5-acetyl-3-thienyl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3034676
• LogD (pH = 7.4): -0.3707387
• Log P: 2.748493
• Molar Refractivity: 96.1873 cm^3
• Polarizability: 36.020344 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.87
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4