1-benzoyl-decahydroquinolin-4-ol

• ChemBase ID: 76635
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(C2C(CCCC2)C(CC1)O)C(=O)c1ccccc1
• Canonical SMILES: OC1CCN(C2C1CCCC2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2
• InChIKey: FACYPGCUJNDXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-decahydroquinolin-4-ol
• IUPAC Traditional name: 1-benzoyl-octahydro-2H-quinolin-4-ol
• Synonyms: 1-Benzoyldecahydroquinolin-4-ol, [4-Hydroxyoctahydroquinolin-1(2H)-yl)](phenyl)methanone; 1-Benzoyl-4-hydroxydecahydroquinoline

Database IDs

• MDL Number: MFCD00438180
• PubChem SID: 162041539
• PubChem CID: 2839146

CALCULATED PROPERTIES

• Acid pKa: 14.858994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9885553
• LogD (pH = 7.4): 1.9885615
• Log P: 1.9885616
• Molar Refractivity: 74.8121 cm^3
• Polarizability: 28.89359 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant