2-[(cycloheptylamino)methyl]-4-(pyridin-3-yl)phenol

• ChemBase ID: 833150
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: c1(cc(ccc1O)c1cnccc1)CNC1CCCCCC1
• Canonical SMILES: Oc1ccc(cc1CNC1CCCCCC1)c1cccnc1
• InChI: InChI=1S/C19H24N2O/c22-19-10-9-15(16-6-5-11-20-13-16)12-17(19)14-21-18-7-3-1-2-4-8-18/h5-6,9-13,18,21-22H,1-4,7-8,14H2
• InChIKey: PTFQVWRDYAJXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cycloheptylamino)methyl]-4-(pyridin-3-yl)phenol
• IUPAC Traditional name: 2-[(cycloheptylamino)methyl]-4-(pyridin-3-yl)phenol
• Synonyms: 2-[(cycloheptylamino)methyl]-4-(3-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9057646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77695316
• LogD (pH = 7.4): 2.1553361
• Log P: 2.743238
• Molar Refractivity: 89.8814 cm^3
• Polarizability: 36.590054 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.01
• LOG S: -3.46
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4