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

• ChemBase ID: 329047
• Molecular Formular: C25H28FN3O2S2
• Molecular Mass: 485.6371232
• Monoisotopic Mass: 485.16069737
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1)C)c1sccc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C25H28FN3O2S2/c1-17-27-20(16-33-17)15-24(30)29-11-9-18(10-12-29)22(14-19-6-3-4-7-21(19)26)28(2)25(31)23-8-5-13-32-23/h3-8,13,16,18,22H,9-12,14-15H2,1-2H3
• InChIKey: ZTIDTEHDNJPALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1147146
• LogD (pH = 7.4): 4.1160545
• Log P: 4.1160717
• Molar Refractivity: 129.6132 cm^3
• Polarizability: 49.15921 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.26
• LOG S: -5.2
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7