methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase ID: 699794
• Molecular Formular: C26H29F3N4O2
• Molecular Mass: 486.5292696
• Monoisotopic Mass: 486.22426085
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H29F3N4O2/c1-31(17-20-15-30-32(2)18-20)16-19-7-9-21(10-8-19)35-22-11-13-33(14-12-22)25(34)23-5-3-4-6-24(23)26(27,28)29/h3-10,15,18,22H,11-14,16-17H2,1-2H3
• InChIKey: YURKWRAQBVZZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC Traditional name: methyl[(1-methylpyrazol-4-yl)methyl]{[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• Synonyms: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[4-({1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}oxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6148144
• LogD (pH = 7.4): 3.3463721
• Log P: 3.8950279
• Molar Refractivity: 140.9464 cm^3
• Polarizability: 48.113274 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -5.04
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7