1-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 692500
• Molecular Formular: C18H27NO2S
• Molecular Mass: 321.47748
• Monoisotopic Mass: 321.17625011
• SMILES: c1(scc(c1)CN1CC(CC=C(C)C)(CO)CCC1)C(=O)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(c1)C(=O)C)CC=C(C)C
• InChI: InChI=1S/C18H27NO2S/c1-14(2)5-7-18(13-20)6-4-8-19(12-18)10-16-9-17(15(3)21)22-11-16/h5,9,11,20H,4,6-8,10,12-13H2,1-3H3
• InChIKey: AGYAFDWIORPLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.004715
• LogD (pH = 7.4): 2.6049426
• Log P: 2.9128857
• Molar Refractivity: 93.8814 cm^3
• Polarizability: 35.999664 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -3.0
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6