3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}phenol

• ChemBase ID: 420106
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: N(Cc1cnccc1)(Cc1cc(O)ccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccc(c1)O)Cc1cccnc1)C
• InChI: InChI=1S/C17H22N2O/c1-3-14(2)19(13-16-7-5-9-18-11-16)12-15-6-4-8-17(20)10-15/h4-11,14,20H,3,12-13H2,1-2H3
• InChIKey: DPAGHYMEWIWBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}phenol
• IUPAC Traditional name: 3-{[(pyridin-3-ylmethyl)(sec-butyl)amino]methyl}phenol
• Synonyms: 3-{[sec-butyl(pyridin-3-ylmethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Log P: 3.1537669
• Molar Refractivity: 82.7287 cm^3
• Polarizability: 32.22895 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.48058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5616093
• LogD (pH = 7.4): 2.312331

供应商提供(Chembridge)

• Log P: 2.95
• LOG S: -0.8
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1