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

• ChemBase ID: 820155
• Molecular Formular: C20H24ClNO2S
• Molecular Mass: 377.92806
• Monoisotopic Mass: 377.12162769
• SMILES: c1(scc(c1)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)C(=O)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1csc(c1)C(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H24ClNO2S/c1-15(24)19-10-16(13-25-19)12-22-8-6-20(14-23,7-9-22)11-17-4-2-3-5-18(17)21/h2-5,10,13,23H,6-9,11-12,14H2,1H3
• InChIKey: FJJUGKYZHLVPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.841494
• LogD (pH = 7.4): 3.4295049
• Log P: 3.72425
• Molar Refractivity: 104.3346 cm^3
• Polarizability: 40.260986 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: -3.33
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6