(3E)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]hex-3-en-1-one

• ChemBase ID: 371051
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: c1([C@H]2[C@@H](CN(C(=O)C/C=C/CC)CC2)O)c(ccs1)C
• Canonical SMILES: CC/C=C/CC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C16H23NO2S/c1-3-4-5-6-15(19)17-9-7-13(14(18)11-17)16-12(2)8-10-20-16/h4-5,8,10,13-14,18H,3,6-7,9,11H2,1-2H3/b5-4+/t13-,14-/m1/s1
• InChIKey: UQCATSIOQZZOLT-KOABKASLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]hex-3-en-1-one
• IUPAC Traditional name: (3E)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]hex-3-en-1-one
• Synonyms: (3S*,4R*)-1-[(3E)-hex-3-enoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7899258
• LogD (pH = 7.4): 2.789926
• Log P: 2.789926
• Molar Refractivity: 83.8622 cm^3
• Polarizability: 31.852503 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.58
• LOG S: -3.55
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4