{1-[(2,3-difluoro-6-methoxyphenyl)methyl]azepan-2-yl}methanol

• ChemBase ID: 511708
• Molecular Formular: C15H21F2NO2
• Molecular Mass: 285.3295464
• Monoisotopic Mass: 285.15403536
• SMILES: c1(CN2C(CO)CCCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: OCC1CCCCCN1Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C15H21F2NO2/c1-20-14-7-6-13(16)15(17)12(14)9-18-8-4-2-3-5-11(18)10-19/h6-7,11,19H,2-5,8-10H2,1H3
• InChIKey: PIAWZCFGEQFUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2,3-difluoro-6-methoxyphenyl)methyl]azepan-2-yl}methanol
• IUPAC Traditional name: {1-[(2,3-difluoro-6-methoxyphenyl)methyl]azepan-2-yl}methanol
• Synonyms: [1-(2,3-difluoro-6-methoxybenzyl)azepan-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8690748
• LogD (pH = 7.4): 2.4345284
• Log P: 2.706975
• Molar Refractivity: 74.2022 cm^3
• Polarizability: 28.36346 Å^3
• Polar Surface Area: 32.7 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: 3.18
• LOG S: -2.99
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4