3-({[2-(4-chlorophenoxy)ethyl](ethyl)amino}methyl)piperidin-3-ol

• ChemBase ID: 328426
• Molecular Formular: C16H25ClN2O2
• Molecular Mass: 312.8349
• Monoisotopic Mass: 312.16045573
• SMILES: C1(CN(CCOc2ccc(Cl)cc2)CC)(O)CNCCC1
• Canonical SMILES: CCN(CC1(O)CCCNC1)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C16H25ClN2O2/c1-2-19(13-16(20)8-3-9-18-12-16)10-11-21-15-6-4-14(17)5-7-15/h4-7,18,20H,2-3,8-13H2,1H3
• InChIKey: UWWYMYJMAYLYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(4-chlorophenoxy)ethyl](ethyl)amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[2-(4-chlorophenoxy)ethyl](ethyl)amino}methyl)piperidin-3-ol
• Synonyms: 3-{[[2-(4-chlorophenoxy)ethyl](ethyl)amino]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.204686
• LogD (pH = 7.4): -0.74268794
• Log P: 2.1298995
• Molar Refractivity: 86.2112 cm^3
• Polarizability: 34.2206 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -2.69
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7