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

• ChemBase ID: 368706
• Molecular Formular: C26H33F2N3O2
• Molecular Mass: 457.5559264
• Monoisotopic Mass: 457.25408375
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CC(C)(C)C)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C26H33F2N3O2/c1-26(2,3)16-24(32)31-12-9-18(10-13-31)23(14-19-7-8-21(27)15-22(19)28)30(4)25(33)20-6-5-11-29-17-20/h5-8,11,15,17-18,23H,9-10,12-14,16H2,1-4H3
• InChIKey: KIIMBJUIDOPFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8533988
• LogD (pH = 7.4): 3.8582804
• Log P: 3.8583431
• Molar Refractivity: 125.0354 cm^3
• Polarizability: 47.460487 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: 2.8
• LOG S: -5.16
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7