N-(1-{1-[1-(4-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 511096
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(n(ncc1)C1CCN(C(Cc2ccc(F)cc2)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C22H31FN4O/c1-16(2)14-22(28)25-21-8-11-24-27(21)20-9-12-26(13-10-20)17(3)15-18-4-6-19(23)7-5-18/h4-8,11,16-17,20H,9-10,12-15H2,1-3H3,(H,25,28)
• InChIKey: ONQCBMVXFZCUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(4-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[1-(4-fluorophenyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-(1-{1-[2-(4-fluorophenyl)-1-methylethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -5.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.5672947
• LogD (pH = 7.4): 2.168757
• Log P: 3.7594483
• Molar Refractivity: 122.3081 cm^3
• Polarizability: 42.16194 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.519831
• H Acceptors: 3