3-(4-methylphenyl)-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 355929
• Molecular Formular: C20H23NO
• Molecular Mass: 293.40272
• Monoisotopic Mass: 293.17796436
• SMILES: C(=O)(CC(c1ccc(cc1)C)c1ccccc1)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C20H23NO/c1-16-9-11-18(12-10-16)19(17-7-3-2-4-8-17)15-20(22)21-13-5-6-14-21/h2-4,7-12,19H,5-6,13-15H2,1H3
• InChIKey: JDRXTKCFLCBFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(4-methylphenyl)-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-[3-(4-methylphenyl)-3-phenylpropanoyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.036014
• LogD (pH = 7.4): 4.036014
• Log P: 4.036014
• Molar Refractivity: 90.808 cm^3
• Polarizability: 35.09623 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.46
• LOG S: -4.29
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4