1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 823498
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)c1nccn1C)C
• InChI: InChI=1S/C21H27N5/c1-15-6-7-16(2)19(11-15)20-18(12-23-24-20)14-26-9-4-5-17(13-26)21-22-8-10-25(21)3/h6-8,10-12,17H,4-5,9,13-14H2,1-3H3,(H,23,24)
• InChIKey: BFVMJXCCSYMPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18049262
• LogD (pH = 7.4): 2.1290772
• Log P: 3.9326255
• Molar Refractivity: 107.0691 cm^3
• Polarizability: 41.590122 Å^3
• Polar Surface Area: 49.74 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: 2.92
• LOG S: -3.23
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4