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

• ChemBase ID: 434433
• Molecular Formular: C23H32N2O2S
• Molecular Mass: 400.57738
• Monoisotopic Mass: 400.21844927
• SMILES: N1(CC(COc2c(CNCCCc3ccccc3)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCCc1ccccc1
• InChI: InChI=1S/C23H32N2O2S/c26-22(18-25-13-15-28-16-14-25)19-27-23-11-5-4-10-21(23)17-24-12-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-11,22,24,26H,6,9,12-19H2
• InChIKey: SGIXGVAAFZWPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 11
• H Acceptors: 4
• H Donor: 2
• Log P: 3.9
• LOG S: -3.76
• Polar Surface Area: 44.73 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.07897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8467337
• LogD (pH = 7.4): 1.1021372
• Log P: 3.5810947
• Molar Refractivity: 119.0795 cm^3
• Polarizability: 46.807503 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11