3-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]-2H-chromen-2-one

• ChemBase ID: 384926
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H23NO5/c1-32-22-11-10-17-13-20(9-8-18(17)14-22)25(29)21-6-4-12-28(16-21)26(30)23-15-19-5-2-3-7-24(19)33-27(23)31/h2-3,5,7-11,13-15,21H,4,6,12,16H2,1H3
• InChIKey: VSNQEMUHWQNZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]chromen-2-one
• Synonyms: 3-{[3-(6-methoxy-2-naphthoyl)-1-piperidinyl]carbonyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.31651
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8260748
• LogD (pH = 7.4): 3.8260748
• Log P: 3.8260748
• Molar Refractivity: 124.1969 cm^3
• Polarizability: 48.735077 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.84
• LOG S: -4.74
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3