3-{2-[1-(2-aminopyridine-4-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 538402
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)c1cc(ncc1)N
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C19H23N3O2/c20-18-13-15(9-10-21-18)19(24)22-11-2-1-5-16(22)8-7-14-4-3-6-17(23)12-14/h3-4,6,9-10,12-13,16,23H,1-2,5,7-8,11H2,(H2,20,21)
• InChIKey: BVPKHBQSYNELJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2-aminopyridine-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 3-{2-[1-(2-aminopyridine-4-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 3-{2-[1-(2-aminoisonicotinoyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7633219
• LogD (pH = 7.4): 2.8779173
• Log P: 2.8833683
• Molar Refractivity: 95.5485 cm^3
• Polarizability: 35.761433 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -2.83
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4