4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 471329
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccs1)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H19N3O3S/c22-17(23)18(21-8-5-15(19-21)16-4-1-11-24-16)6-9-20(10-7-18)13-14-3-2-12-25-14/h1-5,8,11-12H,6-7,9-10,13H2,(H,22,23)
• InChIKey: SSMJAYRIWPOBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-(2-thienylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6980608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12967251
• LogD (pH = 7.4): 0.12779689
• Log P: 0.13331242
• Molar Refractivity: 105.1945 cm^3
• Polarizability: 37.41638 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -6.27
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5