1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 342298
• Molecular Formular: C15H21F2NO3
• Molecular Mass: 301.3289464
• Monoisotopic Mass: 301.14894998
• SMILES: c1(c(cc(cc1F)CN1CCC(O)(CO)CCC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C15H21F2NO3/c1-21-14-12(16)7-11(8-13(14)17)9-18-5-2-3-15(20,10-19)4-6-18/h7-8,19-20H,2-6,9-10H2,1H3
• InChIKey: JOKQPEIVUMIIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-(3,5-difluoro-4-methoxybenzyl)-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69884056
• LogD (pH = 7.4): 0.8521109
• Log P: 1.1114641
• Molar Refractivity: 76.0475 cm^3
• Polarizability: 29.039005 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -0.86
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4