1-(azocan-1-yl)-3-(2-methoxy-5-{[(2-phenylethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 714499
• Molecular Formular: C26H38N2O3
• Molecular Mass: 426.59152
• Monoisotopic Mass: 426.28824309
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCc1ccccc1
• InChI: InChI=1S/C26H38N2O3/c1-30-25-13-12-23(19-27-15-14-22-10-6-5-7-11-22)18-26(25)31-21-24(29)20-28-16-8-3-2-4-9-17-28/h5-7,10-13,18,24,27,29H,2-4,8-9,14-17,19-21H2,1H3
• InChIKey: FCCTYAQHGSLIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(2-methoxy-5-{[(2-phenylethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(2-methoxy-5-{[(2-phenylethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(2-methoxy-5-{[(2-phenylethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0791235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1865242
• LogD (pH = 7.4): 0.17185467
• Log P: 4.3571997
• Molar Refractivity: 126.9256 cm^3
• Polarizability: 49.941063 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.86
• LOG S: -3.83
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10