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

• ChemBase ID: 336233
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: N1(c2ncccc2C)CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H25N5/c1-18-5-3-8-22-21(18)25-13-11-24(12-14-25)16-19-6-2-7-20(15-19)17-26-10-4-9-23-26/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: BGCBVZUVMUNDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -2.78
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.2060274
• LogD (pH = 7.4): 3.245806
• Log P: 3.695422
• Molar Refractivity: 117.8631 cm^3
• Polarizability: 40.10875 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4