6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile

• ChemBase ID: 553814
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1c(c2c(CN3CCOCC3)cccc2)cccc1C#N
• Canonical SMILES: N#Cc1cccc(n1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C17H17N3O/c18-12-15-5-3-7-17(19-15)16-6-2-1-4-14(16)13-20-8-10-21-11-9-20/h1-7H,8-11,13H2
• InChIKey: NGVAEOYBJNODEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile
• Synonyms: 6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1279091
• LogD (pH = 7.4): 2.5700066
• Log P: 2.7534919
• Molar Refractivity: 81.6321 cm^3
• Polarizability: 32.951637 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -2.22
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 3