1-(azepan-1-yl)-3-[3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 446591
• Molecular Formular: C24H33FN2O2
• Molecular Mass: 400.5294232
• Monoisotopic Mass: 400.25260653
• SMILES: N1(CC(COc2cc(CNCc3c(ccc(c3)F)C)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCc1cc(F)ccc1C
• InChI: InChI=1S/C24H33FN2O2/c1-19-9-10-22(25)14-21(19)16-26-15-20-7-6-8-24(13-20)29-18-23(28)17-27-11-4-2-3-5-12-27/h6-10,13-14,23,26,28H,2-5,11-12,15-18H2,1H3
• InChIKey: FPQLIEARAXURTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-(3-{[(5-fluoro-2-methylbenzyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8167944
• LogD (pH = 7.4): 1.2081926
• Log P: 4.437764
• Molar Refractivity: 116.364 cm^3
• Polarizability: 45.20796 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.21
• LOG S: -3.98
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9