1-(azepan-1-yl)-3-[3-({[2-(2-fluorophenyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 648192
• Molecular Formular: C24H33FN2O2
• Molecular Mass: 400.5294232
• Monoisotopic Mass: 400.25260653
• SMILES: N1(CC(COc2cc(CNCCc3c(F)cccc3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCc1ccccc1F
• InChI: InChI=1S/C24H33FN2O2/c25-24-11-4-3-9-21(24)12-13-26-17-20-8-7-10-23(16-20)29-19-22(28)18-27-14-5-1-2-6-15-27/h3-4,7-11,16,22,26,28H,1-2,5-6,12-15,17-19H2
• InChIKey: NAWYHMWSWNJLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.0778 cm^3
• Polarizability: 45.212543 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.079251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2766364
• LogD (pH = 7.4): 0.26772124
• Log P: 4.213004

供应商提供(Chembridge)

• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10
• H Acceptors: 4
• H Donor: 2
• Log P: 4.71
• LOG S: -3.94