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

• ChemBase ID: 518141
• Molecular Formular: C18H18FN3O3S2
• Molecular Mass: 407.4822232
• Monoisotopic Mass: 407.07736167
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)S(=O)(=O)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C18H18FN3O3S2/c19-13-3-1-4-14(11-13)20-15-5-2-9-22(12-15)27(23,24)18-7-6-17(26-18)16-8-10-25-21-16/h1,3-4,6-8,10-11,15,20H,2,5,9,12H2
• InChIKey: LJUUVIROFBSVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.868322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.244895
• LogD (pH = 7.4): 3.2500925
• Log P: 3.2501593
• Molar Refractivity: 101.9757 cm^3
• Polarizability: 40.18053 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: 4.05
• LOG S: -5.13
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4