1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 705914
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: n1(ncc(c1)CN1CC(N2CCCC2)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H28N4/c1-17-6-8-19(9-7-17)24-15-18(13-21-24)14-22-10-4-5-20(16-22)23-11-2-3-12-23/h6-9,13,15,20H,2-5,10-12,14,16H2,1H3
• InChIKey: VIQKZPAFNUFZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19133297
• LogD (pH = 7.4): 0.96134573
• Log P: 3.403889
• Molar Refractivity: 100.7749 cm^3
• Polarizability: 39.227623 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.76
• LOG S: -3.08
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4