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

• ChemBase ID: 791014
• Molecular Formular: C20H24ClNO2S
• Molecular Mass: 377.92806
• Monoisotopic Mass: 377.12162769
• SMILES: c1(scc(c1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)C(=O)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(c1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClNO2S/c1-15(24)19-9-17(12-25-19)11-22-7-3-6-20(13-22,14-23)10-16-4-2-5-18(21)8-16/h2,4-5,8-9,12,23H,3,6-7,10-11,13-14H2,1H3
• InChIKey: AQEHWZBSNPEIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9367448
• LogD (pH = 7.4): 3.5532322
• Log P: 3.8801575
• Molar Refractivity: 104.1806 cm^3
• Polarizability: 40.260456 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: 3.57
• LOG S: -3.77
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6