3-(4-phenyl-1H-pyrazol-5-yl)-1-(propan-2-yl)piperidine

• ChemBase ID: 835083
• Molecular Formular: C17H23N3
• Molecular Mass: 269.38462
• Monoisotopic Mass: 269.18919775
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C17H23N3/c1-13(2)20-10-6-9-15(12-20)17-16(11-18-19-17)14-7-4-3-5-8-14/h3-5,7-8,11,13,15H,6,9-10,12H2,1-2H3,(H,18,19)
• InChIKey: DGXSVEFESPKSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(propan-2-yl)piperidine
• IUPAC Traditional name: 1-isopropyl-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-isopropyl-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3281107
• LogD (pH = 7.4): 0.91583925
• Log P: 3.069755
• Molar Refractivity: 84.6204 cm^3
• Polarizability: 33.624306 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -3.35
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3