N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}ethyl]-N-methylpropanamide

• ChemBase ID: 371402
• Molecular Formular: C22H30F2N2O2
• Molecular Mass: 392.4826064
• Monoisotopic Mass: 392.22753465
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1)/C(=C/C)/C
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)/C(=C/C)/C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C22H30F2N2O2/c1-5-15(3)22(28)26-11-9-16(10-12-26)20(25(4)21(27)6-2)13-17-7-8-18(23)14-19(17)24/h5,7-8,14,16,20H,6,9-13H2,1-4H3/b15-5+
• InChIKey: JSRZVPWBHFDBME-PJQLUOCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• Synonyms: N-(2-(2,4-difluorophenyl)-1-{1-[(2E)-2-methyl-2-butenoyl]-4-piperidinyl}ethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.728683
• LogD (pH = 7.4): 3.7286847
• Log P: 3.7286847
• Molar Refractivity: 107.5754 cm^3
• Polarizability: 40.583023 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.35
• LOG S: -3.88
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5