(3R,4R)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 843130
• Molecular Formular: C18H30N2O2S
• Molecular Mass: 338.508
• Monoisotopic Mass: 338.20279921
• SMILES: s1c(ccc1CC(C)C)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: CC(Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1)C
• InChI: InChI=1S/C18H30N2O2S/c1-14(2)11-15-3-4-16(23-15)12-19-6-5-17(18(21)13-19)20-7-9-22-10-8-20/h3-4,14,17-18,21H,5-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QQLMSHUICOERIC-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(5-isobutyl-2-thienyl)methyl]-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7220068
• LogD (pH = 7.4): 1.373437
• Log P: 2.7675521
• Molar Refractivity: 95.8432 cm^3
• Polarizability: 37.58561 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -1.65
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4