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

• ChemBase ID: 665050
• Molecular Formular: C24H23ClN4
• Molecular Mass: 402.91922
• Monoisotopic Mass: 402.16112444
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C24H23ClN4/c25-20-9-7-17(8-10-20)22-14-27-28-24(22)19-4-3-13-29(16-19)15-18-11-12-26-23-6-2-1-5-21(18)23/h1-2,5-12,14,19H,3-4,13,15-16H2,(H,27,28)
• InChIKey: VPMIKDIGFKQZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3441097
• LogD (pH = 7.4): 2.4159677
• Log P: 4.7825446
• Molar Refractivity: 118.7917 cm^3
• Polarizability: 48.01044 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: 4.82
• LOG S: -6.08
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4