1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase ID: 711619
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-13-4-2-6-15(10-13)25-12-14-5-3-9-22(11-14)17(24)16-7-8-21-23(16)18(19)20/h2,4,6-8,10,14,18H,3,5,9,11-12H2,1H3
• InChIKey: LSZVHKYPRPKVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 1-[2-(difluoromethyl)pyrazole-3-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• Synonyms: 1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-[(3-methylphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2136443
• LogD (pH = 7.4): 3.2136476
• Log P: 3.2136478
• Molar Refractivity: 101.4642 cm^3
• Polarizability: 33.670025 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -3.18
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5