3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 508701
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C19H26N2O3S/c1-13-7-14(2)18-16(8-13)9-17(19(22)20-18)11-21-6-4-5-15(10-21)12-25(3,23)24/h7-9,15H,4-6,10-12H2,1-3H3,(H,20,22)
• InChIKey: RZOKXLUMLLJESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 6,8-dimethyl-3-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11289423
• LogD (pH = 7.4): 1.4874047
• Log P: 1.6375226
• Molar Refractivity: 103.8524 cm^3
• Polarizability: 39.384777 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.58
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 4