1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-N-phenylpiperidin-3-amine

• ChemBase ID: 670802
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(Nc2ccccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H26N4/c1-18-7-5-11-21(15-18)26-14-12-23-22(26)17-25-13-6-10-20(16-25)24-19-8-3-2-4-9-19/h2-5,7-9,11-12,14-15,20,24H,6,10,13,16-17H2,1H3
• InChIKey: KMBNRPUVJJLHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-N-phenylpiperidin-3-amine
• IUPAC Traditional name: 1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-N-phenylpiperidin-3-amine
• Synonyms: 1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0721755
• LogD (pH = 7.4): 3.6587706
• Log P: 4.0044584
• Molar Refractivity: 118.4113 cm^3
• Polarizability: 41.828606 Å^3
• Polar Surface Area: 33.09 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: 4.42
• LOG S: -5.04
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5