[4-({1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 415974
• Molecular Formular: C20H24FNO2
• Molecular Mass: 329.4084632
• Monoisotopic Mass: 329.17910723
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C20H24FNO2/c1-24-19-7-6-18(20(21)11-19)13-22-9-8-17(12-22)10-15-2-4-16(14-23)5-3-15/h2-7,11,17,23H,8-10,12-14H2,1H3
• InChIKey: HYECNYGLRQMADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [4-({1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: (4-{[1-(2-fluoro-4-methoxybenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5592641
• LogD (pH = 7.4): 2.2994874
• Log P: 3.4814665
• Molar Refractivity: 94.8048 cm^3
• Polarizability: 36.309414 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -3.2
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6