4-[2-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase ID: 607088
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: n1(ncc(c1)CN1C(CCN2CCOCC2)CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H29FN4O/c22-19-4-3-6-21(14-19)26-17-18(15-23-26)16-25-8-2-1-5-20(25)7-9-24-10-12-27-13-11-24/h3-4,6,14-15,17,20H,1-2,5,7-13,16H2
• InChIKey: DDMORHVYBLRGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.87281483
• LogD (pH = 7.4): 1.3372976
• Log P: 2.9134
• Molar Refractivity: 106.95 cm^3
• Polarizability: 41.43847 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.97
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6