3-(6-aminopyridin-3-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 351385
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(c2cnc(N)cc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(nc1)N
• InChI: InChI=1S/C18H23N3O/c19-18-7-5-14(12-21-18)15-9-13(10-17(22)11-15)4-6-16-3-1-2-8-20-16/h5,7,9-12,16,20,22H,1-4,6,8H2,(H2,19,21)
• InChIKey: CGZUNDRSSBKACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-aminopyridin-3-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-(6-aminopyridin-3-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-(6-aminopyridin-3-yl)-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722597
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.95497733
• LogD (pH = 7.4): 0.35423452
• Log P: 2.3030872
• Molar Refractivity: 90.4483 cm^3
• Polarizability: 35.77726 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.13
• LOG S: -2.45
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4