1-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 370975
• Molecular Formular: C20H33N3O4
• Molecular Mass: 379.49372
• Monoisotopic Mass: 379.24710655
• SMILES: N1(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H33N3O4/c24-11-8-21-4-6-22(7-5-21)15-18-2-1-3-20(14-18)27-17-19(25)16-23-9-12-26-13-10-23/h1-3,14,19,24-25H,4-13,15-17H2
• InChIKey: MRYMCOGUIUFJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Polarizability: 41.838882 Å^3
• Polar Surface Area: 68.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.065712
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.603494
• LogD (pH = 7.4): -0.75055915
• Log P: 0.08379801
• Molar Refractivity: 106.4624 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.64 Å^2
• Rotatable Bonds: 9
• H Acceptors: 7
• H Donor: 2
• Log P: 1.06
• LOG S: 0.82