1-(1H-imidazol-4-ylmethyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 460416
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: n1c(c[nH]c1)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C22H23N3O/c26-22(19-10-8-18(9-11-19)17-5-2-1-3-6-17)20-7-4-12-25(14-20)15-21-13-23-16-24-21/h1-3,5-6,8-11,13,16,20H,4,7,12,14-15H2,(H,23,24)
• InChIKey: NKQNZGUMANYFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl[1-(1H-imidazol-4-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1001577
• LogD (pH = 7.4): 3.3464015
• Log P: 3.508127
• Molar Refractivity: 104.2145 cm^3
• Polarizability: 41.491722 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -3.81
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5