4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 752232
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n(nc(n1)COCC)C1CCN(CC1)C)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCOCc1nn(c(n1)C1CC(=O)Nc2c1cccc2)C1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-27-13-18-22-20(25(23-18)14-8-10-24(2)11-9-14)16-12-19(26)21-17-7-5-4-6-15(16)17/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,26)
• InChIKey: LCPVOHOOWZNKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[5-(ethoxymethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7264385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4271277
• LogD (pH = 7.4): 0.33952045
• Log P: 1.5584854
• Molar Refractivity: 117.6358 cm^3
• Polarizability: 39.82338 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.01
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5