1-{[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol

• ChemBase ID: 556883
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: N1(CC(COc2cc(CNCC3(O)CCCCC3)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCC1(O)CCCCC1
• InChI: InChI=1S/C21H34N2O4/c24-19(15-23-9-11-26-12-10-23)16-27-20-6-4-5-18(13-20)14-22-17-21(25)7-2-1-3-8-21/h4-6,13,19,22,24-25H,1-3,7-12,14-17H2
• InChIKey: XKOZEBVPPOWHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
• IUPAC Traditional name: 1-{[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
• Synonyms: 1-[({3-[2-hydroxy-3-(4-morpholinyl)propoxy]benzyl}amino)methyl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916121
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.727808
• LogD (pH = 7.4): -0.47214097
• Log P: 1.5766697
• Molar Refractivity: 106.0214 cm^3
• Polarizability: 42.15136 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.12
• LOG S: -1.85
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9