3-ethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 760525
• Molecular Formular: C20H23NO3S
• Molecular Mass: 357.46652
• Monoisotopic Mass: 357.1398646
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1csc(c1c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C20H23NO3S/c1-3-20(19(23)24)10-7-11-21(13-20)18(22)16-12-25-14(2)17(16)15-8-5-4-6-9-15/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: RDIPDZNCWLXZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8351154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8250237
• LogD (pH = 7.4): 2.0530355
• Log P: 4.5743675
• Molar Refractivity: 99.558 cm^3
• Polarizability: 39.04102 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -4.86
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4