2-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol

• ChemBase ID: 543098
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N(Cc1c(O)cccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1O)Cc1ccncc1
• InChI: InChI=1S/C22H31N3O2/c1-27-15-14-24-12-8-20(9-13-24)17-25(16-19-6-10-23-11-7-19)18-21-4-2-3-5-22(21)26/h2-7,10-11,20,26H,8-9,12-18H2,1H3
• InChIKey: DEKXYONUDJSIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• IUPAC Traditional name: 2-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• Synonyms: 2-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Polarizability: 42.909058 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 8.237398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.012811
• LogD (pH = 7.4): -1.0743793
• Log P: 1.2098509
• Molar Refractivity: 110.3499 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -1.8