1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one

• ChemBase ID: 125414
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: c1cc(C)ccc1C(=O)C(CCCC)N1CCCC1
• Canonical SMILES: CCCCC(C(=O)c1ccc(cc1)C)N1CCCC1
• InChI: InChI=1S/C17H25NO/c1-3-4-7-16(18-12-5-6-13-18)17(19)15-10-8-14(2)9-11-15/h8-11,16H,3-7,12-13H2,1-2H3
• InChIKey: YOSQVMGMENUCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one
• Synonyms: 4'-Methyl-α-pyrrolidinohexiophenone

Database IDs

• PubChem SID: 162219764
• PubChem CID: 6423085
• Wikipedia Title: 4'-Methyl-α-pyrrolidinohexiophenone

CALCULATED PROPERTIES

• Acid pKa: 18.013575
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9199241
• LogD (pH = 7.4): 3.6752505
• Log P: 4.322035
• Molar Refractivity: 80.6919 cm^3
• Polarizability: 31.389168 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true