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

• ChemBase ID: 316956
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(CC(COc2cc(CNCCOc3cnccc3)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCOc1cccnc1
• InChI: InChI=1S/C21H29N3O4/c25-19(16-24-8-11-26-12-9-24)17-28-20-4-1-3-18(13-20)14-23-7-10-27-21-5-2-6-22-15-21/h1-6,13,15,19,23,25H,7-12,14,16-17H2
• InChIKey: WHNISYXMWMKETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078805
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2998712
• LogD (pH = 7.4): -0.72694993
• Log P: 0.9701097
• Molar Refractivity: 107.2206 cm^3
• Polarizability: 42.42752 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.66
• LOG S: -1.33
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 11