{4-[(2-chlorophenyl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 750521
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(CC2(CO)CCNCC2)c(Cl)cccc1
• Canonical SMILES: OCC1(CCNCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C13H18ClNO/c14-12-4-2-1-3-11(12)9-13(10-16)5-7-15-8-6-13/h1-4,15-16H,5-10H2
• InChIKey: LXWBABZVTPWEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]piperidin-4-yl}methanol
• Synonyms: [4-(2-chlorobenzyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0949135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0736052
• LogD (pH = 7.4): -0.3832314
• Log P: 2.1462
• Molar Refractivity: 67.1346 cm^3
• Polarizability: 26.418247 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.49
• LOG S: -2.07
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3