2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridine-3-carbonitrile

• ChemBase ID: 425476
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: N1(c2c(C#N)cccn2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncccc1C#N
• InChI: InChI=1S/C21H19N3O2/c1-25-19-7-6-15-11-17(5-4-16(15)12-19)20-14-24(9-10-26-20)21-18(13-22)3-2-8-23-21/h2-8,11-12,20H,9-10,14H2,1H3
• InChIKey: GRIFWMUKQCSFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridine-3-carbonitrile
• Synonyms: 2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7108893
• LogD (pH = 7.4): 3.7117057
• Log P: 3.7117162
• Molar Refractivity: 100.6355 cm^3
• Polarizability: 39.35506 Å^3
• Polar Surface Area: 58.38 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: 3.55
• LOG S: -5.01
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 3