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

• ChemBase ID: 506153
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(c(nccc1)N)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c19-17-16(3-1-9-20-17)12-21-10-2-4-15(11-21)13-5-7-14(8-6-13)18(22)23/h1,3,5-9,15H,2,4,10-12H2,(H2,19,20)(H,22,23)
• InChIKey: PVSHSWXWJAJYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -3.46
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 91.4225 cm^3
• Polarizability: 34.250637 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8387089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31567952
• LogD (pH = 7.4): -0.26628342
• Log P: -0.26211432