4-(1-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)morpholine

• ChemBase ID: 752460
• Molecular Formular: C17H25F3N4O2
• Molecular Mass: 374.4012096
• Monoisotopic Mass: 374.19296072
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4O2/c1-12(23-7-9-26-10-8-23)13-3-5-24(6-4-13)16(25)14-11-15(17(18,19)20)21-22(14)2/h11-13H,3-10H2,1-2H3
• InChIKey: ZZPNFXGZMWTTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(1-{1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}ethyl)morpholine
• Synonyms: 4-[1-(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0242479
• LogD (pH = 7.4): 0.749162
• Log P: 1.5682796
• Molar Refractivity: 103.0748 cm^3
• Polarizability: 33.96604 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -3.41
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4