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

• ChemBase ID: 500219
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNCCc1cnccc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCc2cccnc2)ccc1OC)O)CC
• InChI: InChI=1S/C22H33N3O3/c1-4-25(5-2)16-20(26)17-28-22-13-19(8-9-21(22)27-3)15-24-12-10-18-7-6-11-23-14-18/h6-9,11,13-14,20,24,26H,4-5,10,12,15-17H2,1-3H3
• InChIKey: IXARNTWZBWBHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-[2-methoxy-5-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-[2-methoxy-5-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(diethylamino)-3-[2-methoxy-5-({[2-(3-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079091
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.369604
• LogD (pH = 7.4): -1.7900527
• Log P: 2.1136396
• Molar Refractivity: 112.9219 cm^3
• Polarizability: 44.22919 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.1
• LOG S: -2.32
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 9