3-(1H-imidazol-1-ylmethyl)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 532651
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)Cn1ccnc1)n1cccn1
• InChI: InChI=1S/C20H25N5O/c1-26-19-5-6-20(25-10-3-7-22-25)18(12-19)15-23-9-2-4-17(13-23)14-24-11-8-21-16-24/h3,5-8,10-12,16-17H,2,4,9,13-15H2,1H3
• InChIKey: CVSBNBCREGXJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2727054
• LogD (pH = 7.4): 0.60283685
• Log P: 2.2600358
• Molar Refractivity: 103.5173 cm^3
• Polarizability: 39.940044 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.86
• LOG S: -2.34
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 6