3-(4-fluorophenoxy)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine

• ChemBase ID: 672394
• Molecular Formular: C19H22FN5O2
• Molecular Mass: 371.4086832
• Monoisotopic Mass: 371.17575319
• SMILES: c12c(N3CC(Oc4ccc(F)cc4)CCC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCCC(C2)Oc2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22FN5O2/c1-24-18-16(10-21-24)19(23-17(22-18)12-26-2)25-9-3-4-15(11-25)27-14-7-5-13(20)6-8-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: VVXDMVIOGRHVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxy)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine
• IUPAC Traditional name: 3-(4-fluorophenoxy)-1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidine
• Synonyms: 4-[3-(4-fluorophenoxy)-1-piperidinyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1265209
• LogD (pH = 7.4): 3.1272457
• Log P: 3.127255
• Molar Refractivity: 111.7057 cm^3
• Polarizability: 37.904938 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.15
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 5