5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]thiophene-2-carboxylic acid

• ChemBase ID: 319454
• Molecular Formular: C15H14N2O3S
• Molecular Mass: 302.34826
• Monoisotopic Mass: 302.07251332
• SMILES: c1(C(=O)N2CCCC2)c(c2sc(cc2)C(=O)O)nccc1
• Canonical SMILES: OC(=O)c1ccc(s1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C15H14N2O3S/c18-14(17-8-1-2-9-17)10-4-3-7-16-13(10)11-5-6-12(21-11)15(19)20/h3-7H,1-2,8-9H2,(H,19,20)
• InChIKey: AVWBFHFFKHTWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]thiophene-2-carboxylic acid
• Synonyms: 5-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3448453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10349372
• LogD (pH = 7.4): -1.3619692
• Log P: 1.8436925
• Molar Refractivity: 79.0083 cm^3
• Polarizability: 30.891972 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.26
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3