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

• ChemBase ID: 370130
• Molecular Formular: C22H31N3O2S
• Molecular Mass: 401.56544
• Monoisotopic Mass: 401.21369825
• SMILES: c1(CN(Cc2ccncc2)CC)c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: CCN(Cc1ccccc1OCC(CN1CCSCC1)O)Cc1ccncc1
• InChI: InChI=1S/C22H31N3O2S/c1-2-24(15-19-7-9-23-10-8-19)16-20-5-3-4-6-22(20)27-18-21(26)17-25-11-13-28-14-12-25/h3-10,21,26H,2,11-18H2,1H3
• InChIKey: MUUAUYBXLYIADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-(2-{[ethyl(4-pyridinylmethyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.68
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1
• Log P: 2.69

JChem

• Molar Refractivity: 117.6099 cm^3
• Polarizability: 45.965332 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.078961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1758778
• LogD (pH = 7.4): 1.2842754
• Log P: 2.3700483