3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 487154
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C23H21NO5/c25-22(15-7-8-20-21(10-15)29-14-28-20)16-4-3-9-24(11-16)12-17-13-27-19-6-2-1-5-18(19)23(17)26/h1-2,5-8,10,13,16H,3-4,9,11-12,14H2
• InChIKey: UFETVPWSFOYDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}chromen-4-one
• Synonyms: 3-{[3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinyl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497166
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9165279
• LogD (pH = 7.4): 3.0275922
• Log P: 3.099497
• Molar Refractivity: 106.9586 cm^3
• Polarizability: 41.41407 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.18
• LOG S: -2.04
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 4