1-methyl-4-[(1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]piperazine

• ChemBase ID: 645268
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)C
• InChI: InChI=1S/C22H33N5/c1-18-5-7-20(8-6-18)22-21(14-23-24-22)17-27-9-3-4-19(16-27)15-26-12-10-25(2)11-13-26/h5-8,14,19H,3-4,9-13,15-17H2,1-2H3,(H,23,24)
• InChIKey: GZUGFCQEBJOBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[(1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]piperazine
• Synonyms: 1-methyl-4-[(1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7116125
• LogD (pH = 7.4): 0.36405855
• Log P: 3.1414068
• Molar Refractivity: 114.3139 cm^3
• Polarizability: 45.146484 Å^3
• Polar Surface Area: 38.4 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: 2.12
• LOG S: -2.68
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 5