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

• ChemBase ID: 425442
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: N(Cc1cnccc1)(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1cccnc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H26N2O/c1-19(2,22)11-10-16-6-8-17(9-7-16)14-21(3)15-18-5-4-12-20-13-18/h4-9,12-13,22H,10-11,14-15H2,1-3H3
• InChIKey: FICPNLRJHBZZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[methyl(3-pyridinylmethyl)amino]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46395564
• LogD (pH = 7.4): 2.2382638
• Log P: 3.084475
• Molar Refractivity: 92.2853 cm^3
• Polarizability: 35.856712 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -1.38
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7