{2-fluoro-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanol

• ChemBase ID: 819127
• Molecular Formular: C17H19FN2O
• Molecular Mass: 286.3439632
• Monoisotopic Mass: 286.14814146
• SMILES: n1c(c2cc(c(cc2)F)CO)ccc(CN2CCCC2)c1
• Canonical SMILES: OCc1cc(ccc1F)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C17H19FN2O/c18-16-5-4-14(9-15(16)12-21)17-6-3-13(10-19-17)11-20-7-1-2-8-20/h3-6,9-10,21H,1-2,7-8,11-12H2
• InChIKey: LBLACAAIBONFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanol
• IUPAC Traditional name: {2-fluoro-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanol
• Synonyms: {2-fluoro-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7176449
• LogD (pH = 7.4): 0.84842545
• Log P: 2.5111954
• Molar Refractivity: 81.7813 cm^3
• Polarizability: 32.488037 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -2.27
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4