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

• ChemBase ID: 691173
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(16-19-6-3-2-4-7-19)21-8-5-13-24(18-21)17-20-9-11-22(12-10-20)26-15-14-25/h2-4,6-7,9-12,21,25H,5,8,13-18H2,1H3
• InChIKey: YENADURZQPSUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• Synonyms: 2-[4-({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): -0.32871842
• LogD (pH = 7.4): 1.1854693
• Log P: 3.2755516
• Molar Refractivity: 107.1991 cm^3
• Polarizability: 41.983475 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