N,1-dimethyl-6-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 406369
• Molecular Formular: C22H29F3N4O2
• Molecular Mass: 438.4864696
• Monoisotopic Mass: 438.22426085
• SMILES: N1=C(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H29F3N4O2/c1-27(21(31)19-6-7-20(30)28(2)26-19)15-17-9-12-29(13-10-17)11-8-16-4-3-5-18(14-16)22(23,24)25/h3-5,14,17H,6-13,15H2,1-2H3
• InChIKey: SJGZATMDTIJZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-6-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-6-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N,1-dimethyl-6-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.39404383
• LogD (pH = 7.4): 1.2229788
• Log P: 2.77977
• Molar Refractivity: 113.285 cm^3
• Polarizability: 42.155468 Å^3
• Polar Surface Area: 56.22 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: 4.92
• LOG S: -5.18
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 6