(4S)-1-(5-ethylthiophene-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 679669
• Molecular Formular: C15H23NO2S
• Molecular Mass: 281.41362
• Monoisotopic Mass: 281.14494998
• SMILES: N1(C(=O)c2sc(cc2)CC)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H23NO2S/c1-5-11-6-7-12(19-11)13(17)16-9-8-15(4,18)14(2,3)10-16/h6-7,18H,5,8-10H2,1-4H3/t15-/m0/s1
• InChIKey: OCRZILSQMVYUOJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(5-ethylthiophene-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(5-ethylthiophene-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S)-1-[(5-ethyl-2-thienyl)carbonyl]-3,3,4-trimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8448606
• LogD (pH = 7.4): 2.8448606
• Log P: 2.8448606
• Molar Refractivity: 78.5218 cm^3
• Polarizability: 30.065687 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -3.7
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2