1-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-3-phenylpiperidine

• ChemBase ID: 510519
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cn1ccnc1c1nccn1CCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N5/c1-23-12-9-21-19(23)20-22-10-13-25(20)15-14-24-11-5-8-18(16-24)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,18H,5,8,11,14-16H2,1H3
• InChIKey: ORVAPXXFSSQKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-3-phenylpiperidine
• IUPAC Traditional name: 1-{2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl}-3-phenylpiperidine
• Synonyms: 1-methyl-1'-[2-(3-phenylpiperidin-1-yl)ethyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43977737
• LogD (pH = 7.4): 1.126941
• Log P: 2.9537604
• Molar Refractivity: 121.5557 cm^3
• Polarizability: 38.446068 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -3.7
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5