2-{[3-(2-methylphenyl)phenyl]methyl}-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 424601
• Molecular Formular: C21H26N2
• Molecular Mass: 306.44454
• Monoisotopic Mass: 306.20959884
• SMILES: N12C(CN(Cc3cc(c4c(C)cccc4)ccc3)CC1)CCC2
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H26N2/c1-17-6-2-3-10-21(17)19-8-4-7-18(14-19)15-22-12-13-23-11-5-9-20(23)16-22/h2-4,6-8,10,14,20H,5,9,11-13,15-16H2,1H3
• InChIKey: MZFOPYIPOZVKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-methylphenyl)phenyl]methyl}-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: 2-{[3-(2-methylphenyl)phenyl]methyl}-hexahydro-1H-pyrrolo[1,2-a]piperazine
• Synonyms: 2-[(2'-methylbiphenyl-3-yl)methyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9650466
• LogD (pH = 7.4): 2.1156192
• Log P: 4.3879733
• Molar Refractivity: 98.0394 cm^3
• Polarizability: 39.541737 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.76
• LOG S: -3.64
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3