N3-[(2-phenoxypyridin-3-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 515941
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(Oc3ccccc3)nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c20-19(25)23-11-5-7-15(13-23)17(24)22-12-14-6-4-10-21-18(14)26-16-8-2-1-3-9-16/h1-4,6,8-10,15H,5,7,11-13H2,(H2,20,25)(H,22,24)
• InChIKey: NGGMXQBMLAPJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2-phenoxypyridin-3-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(2-phenoxypyridin-3-yl)methyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[(2-phenoxy-3-pyridinyl)methyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.76
• LOG S: -2.96
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 96.8928 cm^3
• Polarizability: 37.32769 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.784165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3307495
• LogD (pH = 7.4): 1.3308144
• Log P: 1.3308152