1-(1-benzofuran-2-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 547267
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(oc2c(c1)cccc2)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C1CC(CN(C1)Cc1cc2c(o1)cccc2)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N2O3/c1-2-6-20-16(4-1)12-19(27-20)15-24-9-3-5-18(14-24)23-17-7-8-21-22(13-17)26-11-10-25-21/h1-2,4,6-8,12-13,18,23H,3,5,9-11,14-15H2
• InChIKey: DBZZQUOSYKKJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1916129
• LogD (pH = 7.4): 1.8840612
• Log P: 3.2469633
• Molar Refractivity: 105.7707 cm^3
• Polarizability: 41.602448 Å^3
• Polar Surface Area: 46.87 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: 4.79
• LOG S: -4.39
• Polar Surface Area: 46.87 Å^2
• Rotatable Bonds: 4