{1-[(2-aminopyridin-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 816805
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(c(nccc1)N)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C15H25N3O2/c1-20-9-6-15(12-19)5-3-8-18(11-15)10-13-4-2-7-17-14(13)16/h2,4,7,19H,3,5-6,8-12H2,1H3,(H2,16,17)
• InChIKey: IDCCHDGTOHSHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-aminopyridin-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(2-aminopyridin-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(2-amino-3-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.247377
• LogD (pH = 7.4): -0.43382233
• Log P: 0.42608693
• Molar Refractivity: 81.525 cm^3
• Polarizability: 31.090755 Å^3
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -0.21
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 6