N-(4-fluoro-3-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase ID: 838300
• Molecular Formular: C17H24FN3O2S
• Molecular Mass: 353.4547632
• Monoisotopic Mass: 353.15732624
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H24FN3O2S/c1-23-16-12-13(2-3-15(16)18)19-17(22)21-8-6-20(7-9-21)14-4-10-24-11-5-14/h2-3,12,14H,4-11H2,1H3,(H,19,22)
• InChIKey: JURLZIMGIGNMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-3-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(4-fluoro-3-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• Synonyms: N-(4-fluoro-3-methoxyphenyl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31930462
• LogD (pH = 7.4): 1.4228659
• Log P: 2.0095732
• Molar Refractivity: 96.5739 cm^3
• Polarizability: 36.411453 Å^3
• Polar Surface Area: 44.81 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: 2.4
• LOG S: -3.83
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3