1-(2-fluorophenyl)-4-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 783509
• Molecular Formular: C22H30FN5O
• Molecular Mass: 399.5049032
• Monoisotopic Mass: 399.24343883
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H30FN5O/c1-2-6-20-18(15-24-25-20)22(29)28-10-5-7-17(16-28)26-11-13-27(14-12-26)21-9-4-3-8-19(21)23/h3-4,8-9,15,17H,2,5-7,10-14,16H2,1H3,(H,24,25)
• InChIKey: HGSOBNFYRMQWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-{1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7407595
• LogD (pH = 7.4): 3.0810502
• Log P: 3.2170477
• Molar Refractivity: 114.4319 cm^3
• Polarizability: 42.465336 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.5
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5