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

• ChemBase ID: 721571
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C1(C(=O)N2CCN(CC2)c2cnccc2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-27-15-4-5-18-16(11-15)17(12-19(25)22-18)20(26)24-9-7-23(8-10-24)14-3-2-6-21-13-14/h2-6,11,13,17H,7-10,12H2,1H3,(H,22,25)
• InChIKey: JOPIOGKVFGAEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-[4-(pyridin-3-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-[4-(pyridin-3-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-methoxy-4-{[4-(3-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): 0.4548932
• LogD (pH = 7.4): 0.7369517
• Log P: 0.742669
• Molar Refractivity: 102.8963 cm^3
• Polarizability: 38.374687 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: 0.58
• LOG S: -2.37
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3