4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase ID: 749610
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n(ccn2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O/c1-24-11-8-21-19(24)14-25-9-6-15(7-10-25)20-18(13-22-23-20)16-4-3-5-17(12-16)26-2/h3-5,8,11-13,15H,6-7,9-10,14H2,1-2H3,(H,22,23)
• InChIKey: XHUKTBSWKGFISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11846511
• LogD (pH = 7.4): 1.6501563
• Log P: 1.9999897
• Molar Refractivity: 103.8061 cm^3
• Polarizability: 40.552975 Å^3
• Polar Surface Area: 58.97 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: 2.02
• LOG S: -2.48
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5