N-[(2-fluorophenyl)methyl]-3-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 321608
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: N1(Cc2c(C(C1)O)cccc2)CCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C19H21FN2O2/c20-17-8-4-2-5-14(17)11-21-19(24)9-10-22-12-15-6-1-3-7-16(15)18(23)13-22/h1-8,18,23H,9-13H2,(H,21,24)
• InChIKey: UAVBLQGCVISHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
• Synonyms: N-(2-fluorobenzyl)-3-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5603762
• LogD (pH = 7.4): 1.2131023
• Log P: 2.0344396
• Molar Refractivity: 91.4497 cm^3
• Polarizability: 35.07972 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -2.7
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5