N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 605314
• Molecular Formular: C29H29F2N3O2
• Molecular Mass: 489.5562664
• Monoisotopic Mass: 489.22278362
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C29H29F2N3O2/c1-33(29(36)24-8-5-15-32-20-24)27(18-23-10-11-25(30)19-26(23)31)22-13-16-34(17-14-22)28(35)12-9-21-6-3-2-4-7-21/h2-12,15,19-20,22,27H,13-14,16-18H2,1H3/b12-9+
• InChIKey: CJTQINGUPIDNAF-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.48066
• LogD (pH = 7.4): 4.485542
• Log P: 4.4856043
• Molar Refractivity: 137.2 cm^3
• Polarizability: 51.335415 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: 3.85
• LOG S: -6.26
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7