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

• ChemBase ID: 835697
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1cccnc1
• InChI: InChI=1S/C24H35N3O3/c1-29-23-10-9-20(15-26-17-21-8-7-11-25-16-21)14-24(23)30-19-22(28)18-27-12-5-3-2-4-6-13-27/h7-11,14,16,22,26,28H,2-6,12-13,15,17-19H2,1H3
• InChIKey: AJFQINASELNGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079109
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2680376
• LogD (pH = 7.4): -0.20969355
• Log P: 2.8508658
• Molar Refractivity: 120.0137 cm^3
• Polarizability: 47.258938 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.42
• LOG S: -2.84
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 9