N-[1-(2-fluorophenyl)piperidin-4-yl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 777581
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: C(=O)(C(n1nccc1)CC)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCC(n1cccn1)C(=O)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c1-2-16(23-11-5-10-20-23)18(24)21-14-8-12-22(13-9-14)17-7-4-3-6-15(17)19/h3-7,10-11,14,16H,2,8-9,12-13H2,1H3,(H,21,24)
• InChIKey: MFDINMGZBVBCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)piperidin-4-yl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)piperidin-4-yl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[1-(2-fluorophenyl)-4-piperidinyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4476013
• LogD (pH = 7.4): 2.4477358
• Log P: 2.4477375
• Molar Refractivity: 102.9488 cm^3
• Polarizability: 34.595753 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.31
• LOG S: -3.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5