1-(2-fluorophenyl)-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine

• ChemBase ID: 844082
• Molecular Formular: C23H34FN5
• Molecular Mass: 399.5479632
• Monoisotopic Mass: 399.27982433
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H34FN5/c1-3-10-29-19(2)20(16-25-29)17-26-11-6-7-21(18-26)27-12-14-28(15-13-27)23-9-5-4-8-22(23)24/h4-5,8-9,16,21H,3,6-7,10-15,17-18H2,1-2H3
• InChIKey: DORXAIHCVNMGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73455447
• LogD (pH = 7.4): 2.4949918
• Log P: 3.786545
• Molar Refractivity: 129.9217 cm^3
• Polarizability: 44.735886 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.62
• LOG S: -4.16
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4