2-fluoro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-6-methoxyphenol

• ChemBase ID: 560155
• Molecular Formular: C16H24FNO3
• Molecular Mass: 297.3650632
• Monoisotopic Mass: 297.17402185
• SMILES: c1(c(cc(cc1OC)CN(CCC1(O)CCCC1)C)F)O
• Canonical SMILES: COc1cc(CN(CCC2(O)CCCC2)C)cc(c1O)F
• InChI: InChI=1S/C16H24FNO3/c1-18(8-7-16(20)5-3-4-6-16)11-12-9-13(17)15(19)14(10-12)21-2/h9-10,19-20H,3-8,11H2,1-2H3
• InChIKey: HESUQJHMDJDRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-6-methoxyphenol
• IUPAC Traditional name: 2-fluoro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-6-methoxyphenol
• Synonyms: 2-fluoro-4-{[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]methyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.181869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4808258
• LogD (pH = 7.4): 1.2692782
• Log P: 1.836101
• Molar Refractivity: 80.7217 cm^3
• Polarizability: 31.116316 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -2.15
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6