2-methyl-4-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol

• ChemBase ID: 458473
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: n1c(CCN(Cc2ccc(CCC(O)(C)C)cc2)C)cccc1
• Canonical SMILES: CN(Cc1ccc(cc1)CCC(O)(C)C)CCc1ccccn1
• InChI: InChI=1S/C20H28N2O/c1-20(2,23)13-11-17-7-9-18(10-8-17)16-22(3)15-12-19-6-4-5-14-21-19/h4-10,14,23H,11-13,15-16H2,1-3H3
• InChIKey: KDBHAEDYAIDWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• IUPAC Traditional name: 2-methyl-4-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• Synonyms: 2-methyl-4-[4-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)phenyl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1506017
• LogD (pH = 7.4): 1.7045529
• Log P: 3.4029596
• Molar Refractivity: 96.4625 cm^3
• Polarizability: 37.627 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -1.69
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 8