4-(1H-pyrazol-1-yl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 326663
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCCc1cccs1
• InChI: InChI=1S/C17H21N3O3S/c21-15(6-1-4-14-5-2-13-24-14)19-11-7-17(8-12-19,16(22)23)20-10-3-9-18-20/h2-3,5,9-10,13H,1,4,6-8,11-12H2,(H,22,23)
• InChIKey: ZIWYKKNYWDVWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-[4-(2-thienyl)butanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.703727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18998909
• LogD (pH = 7.4): -1.3116243
• Log P: 1.8829128
• Molar Refractivity: 101.7759 cm^3
• Polarizability: 34.852253 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.6
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6