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

• ChemBase ID: 334112
• Molecular Formular: C28H29F2N3O3
• Molecular Mass: 493.5449664
• Monoisotopic Mass: 493.21769824
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2ccc(cc2)OC)CC1)C)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccnc1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C28H29F2N3O3/c1-32(27(34)22-4-3-13-31-18-22)26(16-21-5-8-23(29)17-25(21)30)19-11-14-33(15-12-19)28(35)20-6-9-24(36-2)10-7-20/h3-10,13,17-19,26H,11-12,14-16H2,1-2H3
• InChIKey: PIGAMGCJVZWQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 50.162235 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8177316
• LogD (pH = 7.4): 3.8226128
• Log P: 3.8226755
• Molar Refractivity: 133.9175 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -5.17