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

• ChemBase ID: 454446
• Molecular Formular: C23H28N4
• Molecular Mass: 360.49522
• Monoisotopic Mass: 360.23139692
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1ccc(cc1)n1ccnc1)C
• InChI: InChI=1S/C23H28N4/c1-25(2)16-19-5-9-21(10-6-19)23-4-3-14-26(23)17-20-7-11-22(12-8-20)27-15-13-24-18-27/h5-13,15,18,23H,3-4,14,16-17H2,1-2H3
• InChIKey: KAZKFVDSPJVIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.0948448
• LogD (pH = 7.4): 0.3763524
• Log P: 3.8092415
• Molar Refractivity: 122.9156 cm^3
• Polarizability: 44.149452 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -3.51
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6