2-{4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol

• ChemBase ID: 426539
• Molecular Formular: C21H27ClN2O2
• Molecular Mass: 374.90428
• Monoisotopic Mass: 374.17610579
• SMILES: N1(Cc2ccc(Cl)cc2)CC(NCc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN2O2/c22-19-7-3-18(4-8-19)15-24-11-1-2-20(16-24)23-14-17-5-9-21(10-6-17)26-13-12-25/h3-10,20,23,25H,1-2,11-16H2
• InChIKey: PPIXMBPDYULWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethanol
• Synonyms: 2-[4-({[1-(4-chlorobenzyl)-3-piperidinyl]amino}methyl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.035006486
• LogD (pH = 7.4): 1.450698
• Log P: 3.4965482
• Molar Refractivity: 106.7092 cm^3
• Polarizability: 41.972248 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -3.09
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8