2-({[4-methoxy-3-(methoxymethyl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol

• ChemBase ID: 449748
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N(Cc1cc(c(cc1)OC)COC)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: COCc1cc(ccc1OC)CN(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C20H28N2O3/c1-4-19(14-23)22(13-18-7-5-6-10-21-18)12-16-8-9-20(25-3)17(11-16)15-24-2/h5-11,19,23H,4,12-15H2,1-3H3
• InChIKey: UCWHAICWHNKOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-methoxy-3-(methoxymethyl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• IUPAC Traditional name: 2-({[4-methoxy-3-(methoxymethyl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• Synonyms: 2-[[4-methoxy-3-(methoxymethyl)benzyl](pyridin-2-ylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50373375
• LogD (pH = 7.4): 2.1300395
• Log P: 2.470016
• Molar Refractivity: 99.7996 cm^3
• Polarizability: 39.101357 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -1.29
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 10