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

• ChemBase ID: 500746
• Molecular Formular: C28H32FN3O2S
• Molecular Mass: 493.6359832
• Monoisotopic Mass: 493.2199265
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)c1sccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H32FN3O2S/c1-20(33)30-24-11-9-21(10-12-24)19-32-15-13-22(14-16-32)26(18-23-6-3-4-7-25(23)29)31(2)28(34)27-8-5-17-35-27/h3-12,17,22,26H,13-16,18-19H2,1-2H3,(H,30,33)
• InChIKey: SIHMNFOFDMLVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8880488
• LogD (pH = 7.4): 3.6169446
• Log P: 4.8493133
• Molar Refractivity: 140.8186 cm^3
• Polarizability: 52.918964 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: -5.49
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8