3-({4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 459621
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CCC(CC1)N(CCO)C
• Canonical SMILES: OCCN(C1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)SC)C
• InChI: InChI=1S/C19H27N3O2S/c1-21(9-10-23)16-5-7-22(8-6-16)13-15-11-14-3-4-17(25-2)12-18(14)20-19(15)24/h3-4,11-12,16,23H,5-10,13H2,1-2H3,(H,20,24)
• InChIKey: AIOFWGKBIJCCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• Synonyms: 3-({4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}methyl)-7-(methylthio)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.358877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2512543
• LogD (pH = 7.4): -1.1073225
• Log P: 1.3855895
• Molar Refractivity: 107.6401 cm^3
• Polarizability: 40.552776 Å^3
• Polar Surface Area: 55.81 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.71
• Polar Surface Area: 59.57 Å^2