1-(2-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 693964
• Molecular Formular: C22H36N2O4S
• Molecular Mass: 424.59724
• Monoisotopic Mass: 424.23957864
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H36N2O4S/c1-26-12-13-27-21-6-8-23(9-7-21)16-19-4-2-3-5-22(19)28-18-20(25)17-24-10-14-29-15-11-24/h2-5,20-21,25H,6-18H2,1H3
• InChIKey: OVVSTDDCAAUIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-(2-{[4-(2-methoxyethoxy)-1-piperidinyl]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.592359
• LogD (pH = 7.4): -0.08945523
• Log P: 1.4206502
• Molar Refractivity: 119.9246 cm^3
• Polarizability: 47.12826 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.64
• LOG S: -1.92
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 10