1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 438179
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H21N3O3S/c1-3-13-12(2)24-11-14(13)15(21)19-9-5-17(6-10-19,16(22)23)20-8-4-7-18-20/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: PISUEDIZDLFURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9604845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0460302
• LogD (pH = 7.4): -0.5851774
• Log P: 2.599404
• Molar Refractivity: 103.2829 cm^3
• Polarizability: 34.4987 Å^3
• Polar Surface Area: 75.43 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: 2.16
• LOG S: -3.58
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4