7-methyl-4-{2-[3-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-2H-chromen-2-one

• ChemBase ID: 334319
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1CC(N2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-15-4-5-18-16(13-21(25)27-19(18)11-15)12-20(24)23-6-2-3-17(14-23)22-7-9-26-10-8-22/h4-5,11,13,17H,2-3,6-10,12,14H2,1H3
• InChIKey: SFLHZYBLLWNBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-{2-[3-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-2H-chromen-2-one
• IUPAC Traditional name: 7-methyl-4-{2-[3-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}chromen-2-one
• Synonyms: 7-methyl-4-{2-[3-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22966763
• LogD (pH = 7.4): 1.5114458
• Log P: 1.6266207
• Molar Refractivity: 103.0586 cm^3
• Polarizability: 39.69685 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -1.34
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 3