N-[2-(2,4-difluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 705224
• Molecular Formular: C26H27F2N3O2S
• Molecular Mass: 483.5732864
• Monoisotopic Mass: 483.17920456
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C26H27F2N3O2S/c1-17-9-13-34-24(17)26(33)31-11-7-18(8-12-31)23(14-19-5-6-21(27)15-22(19)28)30(2)25(32)20-4-3-10-29-16-20/h3-6,9-10,13,15-16,18,23H,7-8,11-12,14H2,1-2H3
• InChIKey: POXDFEAVJWDLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• Synonyms: N-(2-(2,4-difluorophenyl)-1-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4017057
• LogD (pH = 7.4): 4.4065866
• Log P: 4.4066496
• Molar Refractivity: 129.3854 cm^3
• Polarizability: 48.10466 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -5.81
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6