N-[2-(2-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 320478
• Molecular Formular: C23H29FN2OS2
• Molecular Mass: 432.6175632
• Monoisotopic Mass: 432.17053378
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(CC1)C1CCSC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C1CCSC1)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C23H29FN2OS2/c1-25(23(27)22-7-4-13-29-22)21(15-18-5-2-3-6-20(18)24)17-8-11-26(12-9-17)19-10-14-28-16-19/h2-7,13,17,19,21H,8-12,14-16H2,1H3
• InChIKey: XNYMGECCKLJTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• Synonyms: N-{2-(2-fluorophenyl)-1-[1-(tetrahydro-3-thienyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2477232
• LogD (pH = 7.4): 2.7556198
• Log P: 4.523923
• Molar Refractivity: 121.0847 cm^3
• Polarizability: 46.307205 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -4.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6