1-(2-methoxy-5-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 695010
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: N(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)(C1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(C1CCOCC1)C
• InChI: InChI=1S/C22H36N2O4/c1-23(19-8-12-27-13-9-19)15-18-6-7-21(26-2)22(14-18)28-17-20(25)16-24-10-4-3-5-11-24/h6-7,14,19-20,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: RBSPHDIFBJMERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-5-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-(2-methoxy-5-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenoxy)-3-piperidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078939
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.545614
• LogD (pH = 7.4): -1.3951285
• Log P: 1.7991619
• Molar Refractivity: 112.1262 cm^3
• Polarizability: 44.04978 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -3.47
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 9