N-[2-(2,4-difluorophenyl)-1-{1-[3-(dimethylcarbamoyl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 343897
• Molecular Formular: C26H32F2N4O3
• Molecular Mass: 486.5540864
• Monoisotopic Mass: 486.24424734
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CCC(=O)N(C)C)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C26H32F2N4O3/c1-30(2)24(33)8-9-25(34)32-13-10-18(11-14-32)23(15-19-6-7-21(27)16-22(19)28)31(3)26(35)20-5-4-12-29-17-20/h4-7,12,16-18,23H,8-11,13-15H2,1-3H3
• InChIKey: YGQUVGSTVGKWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5865006
• LogD (pH = 7.4): 1.5913819
• Log P: 1.5914446
• Molar Refractivity: 129.2927 cm^3
• Polarizability: 48.72794 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -3.11
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 8