5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 861760
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(C(=O)N)cc(c2cc(CN3CCOCC3)ccc2)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H19N3O2/c18-17(21)16-9-15(10-19-11-16)14-3-1-2-13(8-14)12-20-4-6-22-7-5-20/h1-3,8-11H,4-7,12H2,(H2,18,21)
• InChIKey: RVILTEWQYLBGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• Synonyms: 5-[3-(morpholin-4-ylmethyl)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5893755
• LogD (pH = 7.4): 0.8136899
• Log P: 0.97633535
• Molar Refractivity: 85.7329 cm^3
• Polarizability: 33.91364 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.59
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4