1-(1-benzofuran-2-carbonyl)-N-(3,4-difluorophenyl)piperidin-3-amine

• ChemBase ID: 546382
• Molecular Formular: C20H18F2N2O2
• Molecular Mass: 356.3659264
• Monoisotopic Mass: 356.13363427
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H18F2N2O2/c21-16-8-7-14(11-17(16)22)23-15-5-3-9-24(12-15)20(25)19-10-13-4-1-2-6-18(13)26-19/h1-2,4,6-8,10-11,15,23H,3,5,9,12H2
• InChIKey: JGCFOSQKVUSDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-carbonyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1-benzofuran-2-carbonyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• Synonyms: 1-(1-benzofuran-2-ylcarbonyl)-N-(3,4-difluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3631825
• LogD (pH = 7.4): 3.3756685
• Log P: 3.3758302
• Molar Refractivity: 95.5752 cm^3
• Polarizability: 36.092133 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.19
• LOG S: -5.92
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3