4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(piperidin-3-yl)piperidine

• ChemBase ID: 715257
• Molecular Formular: C19H25ClN4
• Molecular Mass: 344.8816
• Monoisotopic Mass: 344.1767745
• SMILES: c1(n[nH]c(c1)C1CCN(CC1)C1CNCCC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)C1CCCNC1
• InChI: InChI=1S/C19H25ClN4/c20-17-6-2-1-5-16(17)19-12-18(22-23-19)14-7-10-24(11-8-14)15-4-3-9-21-13-15/h1-2,5-6,12,14-15,21H,3-4,7-11,13H2,(H,22,23)
• InChIKey: LLEUZHNBPOCIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(piperidin-3-yl)piperidine
• IUPAC Traditional name: 4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]-1-(piperidin-3-yl)piperidine
• Synonyms: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1,3'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.489404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2588172
• LogD (pH = 7.4): 0.7630721
• Log P: 3.3458714
• Molar Refractivity: 99.9202 cm^3
• Polarizability: 39.913048 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -3.24
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3