4-(1H-imidazol-2-yl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase ID: 584375
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(ncc[nH]1)C1CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(CC1)c1[nH]ccn1
• InChI: InChI=1S/C20H25N5O/c1-26-19-4-3-16(13-18(19)15-25-10-2-7-23-25)14-24-11-5-17(6-12-24)20-21-8-9-22-20/h2-4,7-10,13,17H,5-6,11-12,14-15H2,1H3,(H,21,22)
• InChIKey: PLWSYIWDNZEPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• Synonyms: 4-(1H-imidazol-2-yl)-1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4056839
• LogD (pH = 7.4): 0.8945674
• Log P: 2.1836014
• Molar Refractivity: 113.7716 cm^3
• Polarizability: 39.181824 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -1.72
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6