2-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile

• ChemBase ID: 595293
• Molecular Formular: C17H15Cl2N3O
• Molecular Mass: 348.2265
• Monoisotopic Mass: 347.05921748
• SMILES: c1(c(c(Oc2nccc(C#N)c2)ccc1Cl)Cl)CN1CCCC1
• Canonical SMILES: N#Cc1ccnc(c1)Oc1ccc(c(c1Cl)CN1CCCC1)Cl
• InChI: InChI=1S/C17H15Cl2N3O/c18-14-3-4-15(23-16-9-12(10-20)5-6-21-16)17(19)13(14)11-22-7-1-2-8-22/h3-6,9H,1-2,7-8,11H2
• InChIKey: IEPVCMKOBIMOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile
• Synonyms: 2-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.754202
• LogD (pH = 7.4): 4.1167207
• Log P: 4.261698
• Molar Refractivity: 91.8703 cm^3
• Polarizability: 35.37107 Å^3
• Polar Surface Area: 49.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -3.9
• Polar Surface Area: 49.15 Å^2