1-(morpholin-4-yl)-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 428157
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: N1(CC(COc2cc(CNCCCOc3cnccc3)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCCOc1cccnc1
• InChI: InChI=1S/C22H31N3O4/c26-20(17-25-9-12-27-13-10-25)18-29-21-5-1-4-19(14-21)15-23-8-3-11-28-22-6-2-7-24-16-22/h1-2,4-7,14,16,20,23,26H,3,8-13,15,17-18H2
• InChIKey: IKUBJFQVOGEVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-[3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(4-morpholinyl)-3-[3-({[3-(3-pyridinyloxy)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07881
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.3366995
• LogD (pH = 7.4): -0.9816441
• Log P: 1.0300695
• Molar Refractivity: 112.086 cm^3
• Polarizability: 44.268196 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.05
• LOG S: -1.65
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 12