N-(2-fluorophenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propanamide

• ChemBase ID: 521228
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: n1n(ccc1)CCCN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C20H27FN4O/c21-18-7-1-2-8-19(18)23-20(26)10-9-17-6-3-12-24(16-17)13-5-15-25-14-4-11-22-25/h1-2,4,7-8,11,14,17H,3,5-6,9-10,12-13,15-16H2,(H,23,26)
• InChIKey: OOIYSFPZMSTCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.975864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54085046
• LogD (pH = 7.4): 0.7545855
• Log P: 2.8409486
• Molar Refractivity: 113.8206 cm^3
• Polarizability: 38.55954 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.6
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8