2-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 438517
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N2O3/c1-23-13-15-7-4-5-10-20(15)17(21)12-19-11-9-14-6-2-3-8-16(14)18(19)22/h2-3,6,8-9,11,15H,4-5,7,10,12-13H2,1H3
• InChIKey: OZLNFZICHJGXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}isoquinolin-1-one
• Synonyms: 2-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237951
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5294563
• LogD (pH = 7.4): 1.5294563
• Log P: 1.5294563
• Molar Refractivity: 88.8884 cm^3
• Polarizability: 33.696484 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.85
• LOG S: -3.07
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4