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

• ChemBase ID: 699743
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(Oc2c(cc(cc2C)CN2CCCC2)C)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1Oc1c(C)cc(cc1C)CN1CCCC1
• InChI: InChI=1S/C19H21N3O/c1-14-10-16(13-22-8-3-4-9-22)11-15(2)18(14)23-19-17(12-20)6-5-7-21-19/h5-7,10-11H,3-4,8-9,13H2,1-2H3
• InChIKey: FDLCTEALAGSWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8526788
• LogD (pH = 7.4): 2.4193852
• Log P: 4.0804515
• Molar Refractivity: 92.3431 cm^3
• Polarizability: 35.13676 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: 3.36
• LOG S: -3.57
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4