N-(3,4-difluorophenyl)-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}piperidin-3-amine

• ChemBase ID: 761998
• Molecular Formular: C18H17F2N3O3S2
• Molecular Mass: 425.4726864
• Monoisotopic Mass: 425.06793986
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)S(=O)(=O)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C18H17F2N3O3S2/c19-14-4-3-12(10-15(14)20)21-13-2-1-8-23(11-13)28(24,25)18-6-5-17(27-18)16-7-9-26-22-16/h3-7,9-10,13,21H,1-2,8,11H2
• InChIKey: VYMMQLXIJZMRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-[5-(1,2-oxazol-3-yl)thiophen-2-ylsulfonyl]piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-{[5-(3-isoxazolyl)-2-thienyl]sulfonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3848212
• LogD (pH = 7.4): 3.392759
• Log P: 3.3928611
• Molar Refractivity: 102.1921 cm^3
• Polarizability: 39.92835 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.23
• LOG S: -5.46
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4