1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(2-phenylethyl)piperidine

• ChemBase ID: 340044
• Molecular Formular: C18H21F2N3O
• Molecular Mass: 333.3756464
• Monoisotopic Mass: 333.16526875
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H21F2N3O/c19-18(20)23-13-10-16(21-23)17(24)22-11-8-15(9-12-22)7-6-14-4-2-1-3-5-14/h1-5,10,13,15,18H,6-9,11-12H2
• InChIKey: IGHSAVUSBBQDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(2-phenylethyl)piperidine
• IUPAC Traditional name: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-(2-phenylethyl)piperidine
• Synonyms: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(2-phenylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1720333
• LogD (pH = 7.4): 4.1720333
• Log P: 4.1720333
• Molar Refractivity: 99.4577 cm^3
• Polarizability: 32.94818 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.11
• LOG S: -3.43
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5