1-[4-(dimethylamino)phenyl]piperidin-4-one

• ChemBase ID: 279001
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(c2ccc(N(C)C)cc2)CCC(=O)CC1
• Canonical SMILES: CN(c1ccc(cc1)N1CCC(=O)CC1)C
• InChI: InChI=1S/C13H18N2O/c1-14(2)11-3-5-12(6-4-11)15-9-7-13(16)8-10-15/h3-6H,7-10H2,1-2H3
• InChIKey: DAXJTBZHIRDHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]piperidin-4-one
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]piperidin-4-one
• Synonyms: 1-[4-(dimethylamino)phenyl]piperidin-4-one

Database IDs

• MDL Number: MFCD11053003
• PubChem SID: 164334911
• PubChem CID: 10900094

CALCULATED PROPERTIES

• Acid pKa: 18.125875
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0185679
• LogD (pH = 7.4): 2.1047606
• Log P: 2.1722968
• Molar Refractivity: 67.3906 cm^3
• Polarizability: 24.840733 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%