1-(2,6-difluorobenzenesulfonyl)-N-(3,4-difluorophenyl)piperidin-3-amine

• ChemBase ID: 338694
• Molecular Formular: C17H16F4N2O2S
• Molecular Mass: 388.3797528
• Monoisotopic Mass: 388.08686164
• SMILES: S(=O)(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cc(ccc1F)NC1CCCN(C1)S(=O)(=O)c1c(F)cccc1F
• InChI: InChI=1S/C17H16F4N2O2S/c18-13-7-6-11(9-16(13)21)22-12-3-2-8-23(10-12)26(24,25)17-14(19)4-1-5-15(17)20/h1,4-7,9,12,22H,2-3,8,10H2
• InChIKey: COKRNYKHHHIMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorobenzenesulfonyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2,6-difluorobenzenesulfonyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-[(2,6-difluorophenyl)sulfonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3294597
• LogD (pH = 7.4): 3.3373978
• Log P: 3.3375
• Molar Refractivity: 90.3689 cm^3
• Polarizability: 33.78837 Å^3
• Polar Surface Area: 49.41 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: 4.48
• LOG S: -4.98
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3