1-(azocan-1-yl)-3-{5-[(cyclopropylamino)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase ID: 735418
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNC1CC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNC1CC1
• InChI: InChI=1S/C21H34N2O3/c1-25-20-10-7-17(14-22-18-8-9-18)13-21(20)26-16-19(24)15-23-11-5-3-2-4-6-12-23/h7,10,13,18-19,22,24H,2-6,8-9,11-12,14-16H2,1H3
• InChIKey: MVIMFOZQDDVYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6553822
• LogD (pH = 7.4): -0.9631174
• Log P: 2.8096297
• Molar Refractivity: 104.7692 cm^3
• Polarizability: 41.51769 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -2.35
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8