N-[2-(2,4-difluorophenyl)-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylpropanamide

• ChemBase ID: 321139
• Molecular Formular: C27H30F2N4O2
• Molecular Mass: 480.5495064
• Monoisotopic Mass: 480.23368266
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C27H30F2N4O2/c1-3-26(34)31(2)25(17-20-8-9-22(28)18-24(20)29)19-10-14-32(15-11-19)27(35)21-6-4-7-23(16-21)33-13-5-12-30-33/h4-9,12-13,16,18-19,25H,3,10-11,14-15,17H2,1-2H3
• InChIKey: ZQMZNVWDJIFXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• Synonyms: N-(2-(2,4-difluorophenyl)-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}ethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1301417
• LogD (pH = 7.4): 4.1301985
• Log P: 4.130199
• Molar Refractivity: 131.9293 cm^3
• Polarizability: 49.898 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -6.38
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6