1-[(2-aminopyridin-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 556093
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(c(nccc1)N)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H26N4O/c17-15-14(5-3-7-18-15)11-20-10-4-6-16(21,13-20)12-19-8-1-2-9-19/h3,5,7,21H,1-2,4,6,8-13H2,(H2,17,18)
• InChIKey: IOEMTTWALLKRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.066139
• LogD (pH = 7.4): -1.991444
• Log P: 0.58617496
• Molar Refractivity: 86.4109 cm^3
• Polarizability: 33.03875 Å^3
• Polar Surface Area: 65.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -1.03
• Polar Surface Area: 65.62 Å^2
• Rotatable Bonds: 4