3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 662506
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1(c2c3c(CNCC3)ccc2)c(=O)[nH]ccc1
• Canonical SMILES: O=c1[nH]cccc1c1cccc2c1CCNC2
• InChI: InChI=1S/C14H14N2O/c17-14-13(5-2-7-16-14)12-4-1-3-10-9-15-8-6-11(10)12/h1-5,7,15H,6,8-9H2,(H,16,17)
• InChIKey: HPZGTPODIDKWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyridin-2-one
• Synonyms: 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.263224
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8352944
• LogD (pH = 7.4): -0.5314572
• Log P: 1.283187
• Molar Refractivity: 69.055 cm^3
• Polarizability: 25.84676 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.81
• LOG S: -1.54
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 1