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

• ChemBase ID: 648124
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(C2CCN(Cc3c(nccc3)N)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C16H26N4O/c17-16-13(3-1-7-18-16)11-19-9-5-14(6-10-19)20-8-2-4-15(21)12-20/h1,3,7,14-15,21H,2,4-6,8-12H2,(H2,17,18)
• InChIKey: YUIZSJMNEZBSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[(2-amino-3-pyridinyl)methyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1882935
• LogD (pH = 7.4): -2.1922672
• Log P: 0.2647704
• Molar Refractivity: 86.4123 cm^3
• Polarizability: 33.03875 Å^3
• Polar Surface Area: 65.62 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: 0.3
• LOG S: -0.57
• Polar Surface Area: 65.62 Å^2
• Rotatable Bonds: 3