6-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase ID: 572865
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: N#Cc1cnc(Oc2c(cc(CN3CCCC3)cc2)OCC)cc1
• Canonical SMILES: CCOc1cc(ccc1Oc1ccc(cn1)C#N)CN1CCCC1
• InChI: InChI=1S/C19H21N3O2/c1-2-23-18-11-15(14-22-9-3-4-10-22)5-7-17(18)24-19-8-6-16(12-20)13-21-19/h5-8,11,13H,2-4,9-10,14H2,1H3
• InChIKey: FEVZWUPXNHJAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• Synonyms: 6-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40953597
• LogD (pH = 7.4): 2.166908
• Log P: 3.2527452
• Molar Refractivity: 93.4725 cm^3
• Polarizability: 35.95375 Å^3
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -2.29
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 6