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

• ChemBase ID: 709049
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=c1c(coc2c1cccc2)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O4/c25-22-15(13-26-19-6-2-1-5-18(19)22)11-24-9-3-4-17(12-24)23-16-7-8-20-21(10-16)28-14-27-20/h1-2,5-8,10,13,17,23H,3-4,9,11-12,14H2
• InChIKey: QYKRQGXLXMHSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.133215
• LogD (pH = 7.4): 2.635322
• Log P: 2.8563035
• Molar Refractivity: 106.4076 cm^3
• Polarizability: 40.65584 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -3.17
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4