N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide

• ChemBase ID: 549759
• Molecular Formular: C28H32FN3O2S
• Molecular Mass: 493.6359832
• Monoisotopic Mass: 493.2199265
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H32FN3O2S/c1-20(33)30-25-9-7-21(8-10-25)18-32-14-11-22(12-15-32)27(17-23-5-3-4-6-26(23)29)31(2)28(34)24-13-16-35-19-24/h3-10,13,16,19,22,27H,11-12,14-15,17-18H2,1-2H3,(H,30,33)
• InChIKey: KKEUXRNIHRDLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7556093
• LogD (pH = 7.4): 3.4845052
• Log P: 4.7168736
• Molar Refractivity: 141.0345 cm^3
• Polarizability: 52.91344 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -5.82
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8