4-(2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)phenol

• ChemBase ID: 642420
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: N(CC(COc1cc(CNCCc2ccc(cc2)O)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCc1ccc(cc1)O
• InChI: InChI=1S/C25H36N2O3/c1-27(22-7-3-2-4-8-22)18-24(29)19-30-25-9-5-6-21(16-25)17-26-15-14-20-10-12-23(28)13-11-20/h5-6,9-13,16,22,24,26,28-29H,2-4,7-8,14-15,17-19H2,1H3
• InChIKey: WWYPBZHLMBHBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)phenol
• IUPAC Traditional name: 4-(2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)phenol
• Synonyms: 4-{2-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)amino]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.491811
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3575037
• LogD (pH = 7.4): -0.31449547
• Log P: 3.693865
• Molar Refractivity: 122.1135 cm^3
• Polarizability: 48.020664 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.16
• LOG S: -3.65
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 11