1-{2-hydroxy-3-[4-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase ID: 645086
• Molecular Formular: C20H34N2O4S
• Molecular Mass: 398.55996
• Monoisotopic Mass: 398.22392858
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCCSC
• Canonical SMILES: CSCCCNCc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C20H34N2O4S/c1-25-19-4-5-20(16(12-19)13-21-8-3-11-27-2)26-15-18(24)14-22-9-6-17(23)7-10-22/h4-5,12,17-18,21,23-24H,3,6-11,13-15H2,1-2H3
• InChIKey: HTBLJDXBRCIMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-hydroxy-3-[4-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-hydroxy-3-[4-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• Synonyms: 1-{2-hydroxy-3-[4-methoxy-2-({[3-(methylthio)propyl]amino}methyl)phenoxy]propyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Polarizability: 44.082287 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.045884
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.811872
• LogD (pH = 7.4): -1.5961007
• Log P: 0.9308576
• Molar Refractivity: 111.7756 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 3
• Log P: 1.08
• LOG S: -2.12