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

• ChemBase ID: 507886
• Molecular Formular: C17H15Cl2N3O
• Molecular Mass: 348.2265
• Monoisotopic Mass: 347.05921748
• SMILES: c1(c(c(Oc2c(C#N)cccn2)ccc1Cl)Cl)CN1CCCC1
• Canonical SMILES: N#Cc1cccnc1Oc1ccc(c(c1Cl)CN1CCCC1)Cl
• InChI: InChI=1S/C17H15Cl2N3O/c18-14-5-6-15(23-17-12(10-20)4-3-7-21-17)16(19)13(14)11-22-8-1-2-9-22/h3-7H,1-2,8-9,11H2
• InChIKey: FTZOGKRFUHXKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7748177
• LogD (pH = 7.4): 4.1227145
• Log P: 4.261698
• Molar Refractivity: 91.8703 cm^3
• Polarizability: 35.37413 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -3.92
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4