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

• ChemBase ID: 368447
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: C1(O)(CNCCC1)CNCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNCC1(O)CCCNC1
• InChI: InChI=1S/C15H23ClN2O2/c16-14-4-2-13(3-5-14)10-20-9-8-18-12-15(19)6-1-7-17-11-15/h2-5,17-19H,1,6-12H2
• InChIKey: FGEODQWLUVBJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059493
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.963603
• LogD (pH = 7.4): -1.5512458
• Log P: 1.4234916
• Molar Refractivity: 81.2718 cm^3
• Polarizability: 32.396175 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -1.67
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7