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

• ChemBase ID: 662152
• Molecular Formular: C22H26ClNO2
• Molecular Mass: 371.90034
• Monoisotopic Mass: 371.16520676
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc(c1)C(=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClNO2/c1-17(26)20-4-2-3-19(13-20)15-24-11-9-22(16-25,10-12-24)14-18-5-7-21(23)8-6-18/h2-8,13,25H,9-12,14-16H2,1H3
• InChIKey: SYBXYIFXLISNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.050317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.471839
• LogD (pH = 7.4): 3.2161345
• Log P: 3.8113687
• Molar Refractivity: 107.4447 cm^3
• Polarizability: 41.58568 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.89