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

• ChemBase ID: 526481
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-23-13-18(11-21-23)22-19(25)14-24-10-2-3-16(12-24)5-4-15-6-8-17(20)9-7-15/h6-9,11,13,16H,2-5,10,12,14H2,1H3,(H,22,25)
• InChIKey: LBKKMMIOTVGIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.435235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9901526
• LogD (pH = 7.4): 2.5962453
• Log P: 2.9112968
• Molar Refractivity: 109.3804 cm^3
• Polarizability: 36.646206 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.67
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6