N-(3,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-amine

• ChemBase ID: 324060
• Molecular Formular: C20H20F2N2O3
• Molecular Mass: 374.3812064
• Monoisotopic Mass: 374.14419895
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N2O3/c21-16-5-4-14(11-17(16)22)23-15-2-1-7-24(12-15)20(25)13-3-6-18-19(10-13)27-9-8-26-18/h3-6,10-11,15,23H,1-2,7-9,12H2
• InChIKey: IWHFVXGJNWYQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.797189
• LogD (pH = 7.4): 2.8096766
• Log P: 2.8098383
• Molar Refractivity: 97.814 cm^3
• Polarizability: 36.102684 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -5.05
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3