1-(2,6-dimethylpyridin-4-yl)-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase ID: 585345
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H27N5/c1-18-13-22(14-19(2)24-18)26-11-9-25(10-12-26)16-20-5-3-6-21(15-20)17-27-8-4-7-23-27/h3-8,13-15H,9-12,16-17H2,1-2H3
• InChIKey: KPMARUZDHQYXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3352727
• LogD (pH = 7.4): 0.6937265
• Log P: 2.8502834
• Molar Refractivity: 121.6914 cm^3
• Polarizability: 41.871178 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -3.22
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5