1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 687527
• Molecular Formular: C21H22FN3OS
• Molecular Mass: 383.4822832
• Monoisotopic Mass: 383.14676156
• SMILES: c1(C(=O)C2CN(Cc3c(n4nccc4)ccc(c3)F)CCC2)c(ccs1)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)C(=O)c1sccc1C)n1cccn1
• InChI: InChI=1S/C21H22FN3OS/c1-15-7-11-27-21(15)20(26)16-4-2-9-24(13-16)14-17-12-18(22)5-6-19(17)25-10-3-8-23-25/h3,5-8,10-12,16H,2,4,9,13-14H2,1H3
• InChIKey: NEFIMYJEACGIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: {1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578476
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5036635
• LogD (pH = 7.4): 4.164129
• Log P: 4.552723
• Molar Refractivity: 107.1549 cm^3
• Polarizability: 40.81427 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.81
• LOG S: -4.33
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5