2-{1-[3-(2-chlorophenyl)propyl]piperidin-2-yl}ethan-1-ol

• ChemBase ID: 474690
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: N1(C(CCO)CCCC1)CCCc1c(Cl)cccc1
• Canonical SMILES: OCCC1CCCCN1CCCc1ccccc1Cl
• InChI: InChI=1S/C16H24ClNO/c17-16-9-2-1-6-14(16)7-5-12-18-11-4-3-8-15(18)10-13-19/h1-2,6,9,15,19H,3-5,7-8,10-13H2
• InChIKey: WUFVVBDJZVHKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(2-chlorophenyl)propyl]piperidin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[3-(2-chlorophenyl)propyl]piperidin-2-yl}ethanol
• Synonyms: 2-{1-[3-(2-chlorophenyl)propyl]-2-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36374018
• LogD (pH = 7.4): 1.9853091
• Log P: 3.531908
• Molar Refractivity: 81.7314 cm^3
• Polarizability: 31.94565 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.06
• LOG S: -2.98
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6