(3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 608369
• Molecular Formular: C18H23NO2S2
• Molecular Mass: 349.51072
• Monoisotopic Mass: 349.11702098
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H23NO2S2/c1-4-13-12(3)23-10-15(13)18(21)19-7-5-14(16(20)9-19)17-11(2)6-8-22-17/h6,8,10,14,16,20H,4-5,7,9H2,1-3H3/t14-,16-/m1/s1
• InChIKey: PWHLAXWLLBFWDC-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.86
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.65

JChem

• Molar Refractivity: 96.7905 cm^3
• Polarizability: 36.309704 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.361693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.356073
• LogD (pH = 7.4): 4.356073
• Log P: 4.3560734