1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 404417
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-14-7-10-19(25-14)17-13-18(22-21-17)20(24)23-11-3-2-5-15(23)8-9-16-6-4-12-26-16/h4,6-7,10,12-13,15H,2-3,5,8-9,11H2,1H3,(H,21,22)
• InChIKey: GEDDFCAQLWSKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.663085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0687323
• LogD (pH = 7.4): 4.0465302
• Log P: 4.0690246
• Molar Refractivity: 103.6242 cm^3
• Polarizability: 39.97372 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.63
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5