(3R,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 575191
• Molecular Formular: C14H21NO2S2
• Molecular Mass: 299.45204
• Monoisotopic Mass: 299.10137092
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H21NO2S2/c1-4-18-12-6-5-11(19-12)13(16)15-8-7-14(3,17)10(2)9-15/h5-6,10,17H,4,7-9H2,1-3H3/t10-,14+/m1/s1
• InChIKey: ZEAXRJIGYNOBJQ-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3093226
• LogD (pH = 7.4): 2.3093226
• Log P: 2.3093226
• Molar Refractivity: 81.3152 cm^3
• Polarizability: 31.374374 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -3.72
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3