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

• ChemBase ID: 700219
• Molecular Formular: C21H30FN5
• Molecular Mass: 371.4948032
• Monoisotopic Mass: 371.24852421
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(CCCn3nccc3)CCC2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H30FN5/c22-20-7-1-2-8-21(20)26-16-14-25(15-17-26)19-6-3-10-24(18-19)11-5-13-27-12-4-9-23-27/h1-2,4,7-9,12,19H,3,5-6,10-11,13-18H2
• InChIKey: CGXQPXFZKNIWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6297139
• LogD (pH = 7.4): 0.66481125
• Log P: 2.844861
• Molar Refractivity: 119.8412 cm^3
• Polarizability: 41.135765 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: 1.97
• LOG S: -2.97
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 6