N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 533075
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)Oc2c(C1)cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C25H28N2O5/c28-24(26-19-6-7-21-22(16-19)31-14-13-30-21)8-5-17-9-11-27(12-10-17)25(29)23-15-18-3-1-2-4-20(18)32-23/h1-4,6-7,16-17,23H,5,8-15H2,(H,26,28)
• InChIKey: AQMOTMJBNCOZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.284991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8395274
• LogD (pH = 7.4): 2.8395274
• Log P: 2.8395274
• Molar Refractivity: 120.069 cm^3
• Polarizability: 46.125336 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -5.08
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5