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

• ChemBase ID: 520013
• Molecular Formular: C25H27N5
• Molecular Mass: 397.51538
• Monoisotopic Mass: 397.22664589
• SMILES: c1(c(C2CN(Cc3nc4c(nc3C)cccc4)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C25H27N5/c1-18-24(28-23-12-6-5-11-22(23)27-18)17-30-13-7-10-20(16-30)25-21(15-26-29-25)14-19-8-3-2-4-9-19/h2-6,8-9,11-12,15,20H,7,10,13-14,16-17H2,1H3,(H,26,29)
• InChIKey: GSHWKFCARNBVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4183333
• LogD (pH = 7.4): 3.19162
• Log P: 4.0040884
• Molar Refractivity: 120.1283 cm^3
• Polarizability: 47.41154 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.02
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5