1-(1H-imidazol-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 386925
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(Cc3ncc[nH]3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ncc[nH]1)N1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(25-12-2-1-3-13-25)17-4-6-18(7-5-17)27-19-8-14-24(15-9-19)16-20-22-10-11-23-20/h4-7,10-11,19H,1-3,8-9,12-16H2,(H,22,23)
• InChIKey: IOOQCETUJBKAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-[4-(1-piperidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52054536
• LogD (pH = 7.4): 1.5791845
• Log P: 1.6699088
• Molar Refractivity: 105.8805 cm^3
• Polarizability: 40.56801 Å^3
• Polar Surface Area: 61.46 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: 1.7
• LOG S: -3.68
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5