N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(furan-2-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 508207
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ccco1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H24N2O4/c27-24(18-5-1-4-17(14-18)21-7-3-11-28-21)26-10-2-6-20(16-26)25-19-8-9-22-23(15-19)30-13-12-29-22/h1,3-5,7-9,11,14-15,20,25H,2,6,10,12-13,16H2
• InChIKey: ZBNMRASMWBCSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(furan-2-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(furan-2-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(2-furyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.05868
• LogD (pH = 7.4): 3.229231
• Log P: 3.2319064
• Molar Refractivity: 114.9083 cm^3
• Polarizability: 44.49472 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.81
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4