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

• ChemBase ID: 475156
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(16-19-7-3-2-4-8-19)21-10-6-12-24(18-21)17-20-9-5-11-22(15-20)26-14-13-25/h2-5,7-9,11,15,21,25H,6,10,12-14,16-18H2,1H3
• InChIKey: LRDCIWGXAYOVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3178823
• LogD (pH = 7.4): 1.1912923
• Log P: 3.2755516
• Molar Refractivity: 107.1991 cm^3
• Polarizability: 41.983505 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -2.05
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8