1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 347212
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(cc(c2nc(OC)ccc2)ccc1O)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCCC(C1)C(=O)N)O
• InChI: InChI=1S/C19H23N3O3/c1-25-18-6-2-5-16(21-18)13-7-8-17(23)15(10-13)12-22-9-3-4-14(11-22)19(20)24/h2,5-8,10,14,23H,3-4,9,11-12H2,1H3,(H2,20,24)
• InChIKey: VFYNNBMDRBTTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-[2-hydroxy-5-(6-methoxy-2-pyridinyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.552779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84011066
• LogD (pH = 7.4): 0.6021751
• Log P: 0.9501694
• Molar Refractivity: 96.0157 cm^3
• Polarizability: 38.39672 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -1.63
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4