1-[(2-aminopyridin-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 462609
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(c(nccc1)N)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C16H20N4O/c17-15-13(3-1-8-19-15)12-20-9-5-16(21,6-10-20)14-4-2-7-18-11-14/h1-4,7-8,11,21H,5-6,9-10,12H2,(H2,17,19)
• InChIKey: FHXWDVGKRWMMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7872305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0978653
• LogD (pH = 7.4): -0.3104704
• Log P: 0.21113072
• Molar Refractivity: 83.5273 cm^3
• Polarizability: 31.722126 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.86
• LOG S: 0.47
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3