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

• ChemBase ID: 591178
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: Cc1nccn1CC1CCN(CC1)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C20H25N5/c1-17-22-9-13-24(17)15-19-6-10-23(11-7-19)14-18-2-4-20(5-3-18)25-12-8-21-16-25/h2-5,8-9,12-13,16,19H,6-7,10-11,14-15H2,1H3
• InChIKey: AHTBDQAKPYKDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.93
• LOG S: -2.29
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -2.4977722
• LogD (pH = 7.4): 0.13799623
• Log P: 2.176561
• Molar Refractivity: 111.1803 cm^3
• Polarizability: 39.215614 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0