1-(azocan-1-yl)-3-{4-[(benzylamino)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase ID: 314375
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2ccccc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CNCc2ccccc2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H36N2O3/c1-29-25-16-22(18-26-17-21-10-6-5-7-11-21)12-13-24(25)30-20-23(28)19-27-14-8-3-2-4-9-15-27/h5-7,10-13,16,23,26,28H,2-4,8-9,14-15,17-20H2,1H3
• InChIKey: KHKCZOZWMQMIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-{4-[(benzylamino)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-{4-[(benzylamino)methyl]-2-methoxyphenoxy}propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-{4-[(benzylamino)methyl]-2-methoxyphenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.287495
• LogD (pH = 7.4): 0.59719944
• Log P: 4.068538
• Molar Refractivity: 122.1706 cm^3
• Polarizability: 48.172123 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.92
• LOG S: -3.47
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9