4-[(dimethylamino)methyl]-1-(4-phenoxybutyl)azepan-4-ol

• ChemBase ID: 408941
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: N1(CCC(CN(C)C)(O)CCC1)CCCCOc1ccccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)CCCCOc1ccccc1)C
• InChI: InChI=1S/C19H32N2O2/c1-20(2)17-19(22)11-8-14-21(15-12-19)13-6-7-16-23-18-9-4-3-5-10-18/h3-5,9-10,22H,6-8,11-17H2,1-2H3
• InChIKey: LTSLTKDOQKGWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-(4-phenoxybutyl)azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-(4-phenoxybutyl)azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-(4-phenoxybutyl)-4-azepanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.54
• LOG S: -2.7
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 96.3279 cm^3
• Polarizability: 37.904224 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.370455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.438151
• LogD (pH = 7.4): -1.8109027
• Log P: 2.189377