{1-[2-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase ID: 313453
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNCc1c[nH]nc1c1ccc(cc1F)OC
• InChI: InChI=1S/C19H27FN4O2/c1-26-16-5-6-17(18(20)10-16)19-14(12-22-23-19)11-21-7-9-24-8-3-2-4-15(24)13-25/h5-6,10,12,15,21,25H,2-4,7-9,11,13H2,1H3,(H,22,23)
• InChIKey: PZSWXSLYDJRLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[2-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• Synonyms: {1-[2-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-piperidinyl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: 2.66
• LOG S: -1.4
• Polar Surface Area: 73.41 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.159087
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1239626
• LogD (pH = 7.4): 0.12878811
• Log P: 2.0925608
• Molar Refractivity: 100.5608 cm^3
• Polarizability: 39.76912 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 8