2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase ID: 378861
• Molecular Formular: C22H19FN4O
• Molecular Mass: 374.4108632
• Monoisotopic Mass: 374.15428947
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(C#N)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H19FN4O/c23-18-6-3-5-16(12-18)20-14-25-26-21(20)15-8-10-27(11-9-15)22(28)19-7-2-1-4-17(19)13-24/h1-7,12,14-15H,8-11H2,(H,25,26)
• InChIKey: FHIRHFMNDQCJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC Traditional name: 2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}benzonitrile
• Synonyms: 2-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -4.13
• Polar Surface Area: 72.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.982627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3346164
• LogD (pH = 7.4): 3.3346813
• Log P: 3.3346822
• Molar Refractivity: 106.4315 cm^3
• Polarizability: 40.469284 Å^3
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 3