1-(azocan-1-yl)-3-(2-methoxy-4-{[(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 400683
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2ncccc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CNCc2ccccn2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C24H35N3O3/c1-29-24-15-20(16-25-17-21-9-5-6-12-26-21)10-11-23(24)30-19-22(28)18-27-13-7-3-2-4-8-14-27/h5-6,9-12,15,22,25,28H,2-4,7-8,13-14,16-19H2,1H3
• InChIKey: MGMPTOUNPBOYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(2-methoxy-4-{[(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(2-methoxy-4-{[(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(2-methoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.566958
• LogD (pH = 7.4): 0.4809837
• Log P: 2.9323378
• Molar Refractivity: 119.4915 cm^3
• Polarizability: 47.259785 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: -3.03
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 9