(3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 543075
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(SC)ccc1)O)N1CCOCC1
• Canonical SMILES: CSc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H26N2O2S/c1-22-15-4-2-3-14(11-15)12-18-6-5-16(17(20)13-18)19-7-9-21-10-8-19/h2-4,11,16-17,20H,5-10,12-13H2,1H3/t16-,17-/m1/s1
• InChIKey: XTIQHMXAXHINDF-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[3-(methylthio)benzyl]-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5407245
• LogD (pH = 7.4): 0.64160806
• Log P: 1.6608707
• Molar Refractivity: 92.9823 cm^3
• Polarizability: 36.532856 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -1.46
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3