2-[2-(1-methylpiperidin-2-yl)ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 404646
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: c1(=O)n(ccc2c1cccc2)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C17H22N2O/c1-18-11-5-4-7-15(18)10-13-19-12-9-14-6-2-3-8-16(14)17(19)20/h2-3,6,8-9,12,15H,4-5,7,10-11,13H2,1H3
• InChIKey: CGRWTTHZEBXZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methylpiperidin-2-yl)ethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-[2-(1-methylpiperidin-2-yl)ethyl]isoquinolin-1-one
• Synonyms: 2-[2-(1-methylpiperidin-2-yl)ethyl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.72325724
• LogD (pH = 7.4): 0.80620337
• Log P: 2.5366433
• Molar Refractivity: 83.0292 cm^3
• Polarizability: 31.486853 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -3.66
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3