1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase ID: 679628
• Molecular Formular: C16H24F2N2O
• Molecular Mass: 298.3713664
• Monoisotopic Mass: 298.18566984
• SMILES: c1(CN2CCC(CN(C)C)(O)CCC2)c(F)cccc1F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H24F2N2O/c1-19(2)12-16(21)7-4-9-20(10-8-16)11-13-14(17)5-3-6-15(13)18/h3,5-6,21H,4,7-12H2,1-2H3
• InChIKey: KZQOZFBXCFLOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
• Synonyms: 1-(2,6-difluorobenzyl)-4-[(dimethylamino)methyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.462999
• LogD (pH = 7.4): -0.47755152
• Log P: 1.9778819
• Molar Refractivity: 81.3111 cm^3
• Polarizability: 31.013554 Å^3
• Polar Surface Area: 26.71 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: 1.48
• LOG S: -1.63
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4