3-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 687421
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H24N4/c1-16-6-8-18(9-7-16)20-13-23-24-21(20)19-5-3-11-25(15-19)14-17-4-2-10-22-12-17/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3,(H,23,24)
• InChIKey: HONGZFVMIKOHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1181105
• LogD (pH = 7.4): 1.7149743
• Log P: 3.3165941
• Molar Refractivity: 102.9499 cm^3
• Polarizability: 40.387794 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -2.12
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4