1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}piperidin-4-ol

• ChemBase ID: 509480
• Molecular Formular: C21H35N3O3S
• Molecular Mass: 409.5859
• Monoisotopic Mass: 409.239913
• SMILES: N1(CCC(CC1)O)CCNCc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCN1CCC(CC1)O
• InChI: InChI=1S/C21H35N3O3S/c25-19-5-8-23(9-6-19)10-7-22-15-18-3-1-2-4-21(18)27-17-20(26)16-24-11-13-28-14-12-24/h1-4,19-20,22,25-26H,5-17H2
• InChIKey: HMNJTSRVCNLZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}piperidin-4-ol
• Synonyms: 1-[2-({2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}amino)ethyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045793
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.456841
• LogD (pH = 7.4): -1.5744014
• Log P: 0.46009585
• Molar Refractivity: 116.8543 cm^3
• Polarizability: 46.047817 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.79
• LOG S: -1.16
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 10