4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 509657
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(C(=O)N2CC(CSC)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-22-11-12-5-4-8-19(10-12)17(21)15-9-18-16(20)14-7-3-2-6-13(14)15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,18,20)
• InChIKey: ZJTZFAINSIIVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-2H-isoquinolin-1-one
• Synonyms: 4-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9143208
• LogD (pH = 7.4): 1.9142969
• Log P: 1.9143221
• Molar Refractivity: 90.1737 cm^3
• Polarizability: 34.210667 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.59
• LOG S: -2.87
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3