1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 691032
• Molecular Formular: C18H27NO3S
• Molecular Mass: 337.47688
• Monoisotopic Mass: 337.17116473
• SMILES: N1(C(=O)CCc2sccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1cccs1
• InChI: InChI=1S/C18H27NO3S/c1-14-13-19(17(20)5-4-16-3-2-12-23-16)9-8-18(14,21)15-6-10-22-11-7-15/h2-3,12,14-15,21H,4-11,13H2,1H3/t14-,18+/m1/s1
• InChIKey: ZPJIQRYXCZJOTR-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• Synonyms: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[3-(2-thienyl)propanoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7517922
• LogD (pH = 7.4): 1.7517923
• Log P: 1.7517924
• Molar Refractivity: 91.9499 cm^3
• Polarizability: 35.84148 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.41
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4