6-methoxy-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 695816
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C1(C(=O)N2CCN(c3ncccc3C)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H24N4O3/c1-14-4-3-7-22-20(14)24-8-10-25(11-9-24)21(27)17-13-19(26)23-18-6-5-15(28-2)12-16(17)18/h3-7,12,17H,8-11,13H2,1-2H3,(H,23,26)
• InChIKey: HHVBIBAWNRUFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-methoxy-4-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69139725
• LogD (pH = 7.4): 1.73548
• Log P: 1.8505479
• Molar Refractivity: 108.251 cm^3
• Polarizability: 40.13665 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.99
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3