1-{6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one

• ChemBase ID: 576059
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: N1(c2c(cc(c3c(CO)cccc3)cc2)CCC1)C(=O)C
• Canonical SMILES: OCc1ccccc1c1ccc2c(c1)CCCN2C(=O)C
• InChI: InChI=1S/C18H19NO2/c1-13(21)19-10-4-6-15-11-14(8-9-18(15)19)17-7-3-2-5-16(17)12-20/h2-3,5,7-9,11,20H,4,6,10,12H2,1H3
• InChIKey: OHKCPDCYLHLCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl}ethanone
• Synonyms: [2-(1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4393551
• LogD (pH = 7.4): 2.439355
• Log P: 2.4393551
• Molar Refractivity: 83.8996 cm^3
• Polarizability: 33.440693 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -3.69
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2