4-(3-benzyl-1H-pyrazol-5-yl)-1-(piperidin-3-yl)piperidine

• ChemBase ID: 656041
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(CC1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H28N4/c1-2-5-16(6-3-1)13-18-14-20(23-22-18)17-8-11-24(12-9-17)19-7-4-10-21-15-19/h1-3,5-6,14,17,19,21H,4,7-13,15H2,(H,22,23)
• InChIKey: GDXKTCRUTQZFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.880421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7941331
• LogD (pH = 7.4): 0.13162242
• Log P: 2.6744611
• Molar Refractivity: 99.6646 cm^3
• Polarizability: 38.450077 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -2.76
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4