3-({4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 398438
• Molecular Formular: C20H21ClN4
• Molecular Mass: 352.86054
• Monoisotopic Mass: 352.14547437
• SMILES: c1(n[nH]c(c1)C1CCN(Cc2cnccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H21ClN4/c21-18-6-2-1-5-17(18)20-12-19(23-24-20)16-7-10-25(11-8-16)14-15-4-3-9-22-13-15/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,23,24)
• InChIKey: APDONXUKETXPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.489391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8441529
• LogD (pH = 7.4): 2.588724
• Log P: 3.751511
• Molar Refractivity: 102.4403 cm^3
• Polarizability: 40.443626 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: 2.83
• LOG S: -1.88
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4