3-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2H-chromen-2-one

• ChemBase ID: 323240
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22N2O5/c26-22(18-12-15-4-1-2-6-19(15)30-23(18)27)25-9-3-5-17(14-25)24-16-7-8-20-21(13-16)29-11-10-28-20/h1-2,4,6-8,12-13,17,24H,3,5,9-11,14H2
• InChIKey: MIQIROOBYXRRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2H-chromen-2-one
• IUPAC Traditional name: 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]chromen-2-one
• Synonyms: 3-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1197934
• LogD (pH = 7.4): 2.2620544
• Log P: 2.2642083
• Molar Refractivity: 111.6899 cm^3
• Polarizability: 42.28884 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.95
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 3