1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase ID: 421246
• Molecular Formular: C22H30FN5O
• Molecular Mass: 399.5049032
• Monoisotopic Mass: 399.24343883
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H30FN5O/c1-3-20-16(2)21(25-24-20)22(29)28-10-4-5-19(15-28)27-13-11-26(12-14-27)18-8-6-17(23)7-9-18/h6-9,19H,3-5,10-15H2,1-2H3,(H,24,25)
• InChIKey: PRFYZOOKDVQMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• Synonyms: 1-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8927143
• Log P: 3.2059016
• Molar Refractivity: 114.7496 cm^3
• Polarizability: 42.39005 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.706127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2877985

供应商提供(Chembridge)

• Log P: 2.73
• LOG S: -5.07
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1