N3-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 375640
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H24N4O3/c1-14-6-2-3-9-17(14)27-19-15(7-4-10-22-19)12-23-18(25)16-8-5-11-24(13-16)20(21)26/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H2,21,26)(H,23,25)
• InChIKey: OUZWWVRWUMNLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8441713
• LogD (pH = 7.4): 1.8442358
• Log P: 1.8442366
• Molar Refractivity: 101.934 cm^3
• Polarizability: 39.09048 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -3.15
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5