2-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}-5-ethylpyridine

• ChemBase ID: 863935
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(Cc2ncc(cc2)CC)C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1Cc1ccc(cn1)CC
• InChI: InChI=1S/C15H24N2O/c1-3-13-7-8-14(16-10-13)11-17-9-5-6-15(17)12-18-4-2/h7-8,10,15H,3-6,9,11-12H2,1-2H3
• InChIKey: FHOZDGRQZWTQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}-5-ethylpyridine
• IUPAC Traditional name: 2-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}-5-ethylpyridine
• Synonyms: 2-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}-5-ethylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16420452
• LogD (pH = 7.4): 1.9088632
• Log P: 2.5118291
• Molar Refractivity: 74.5671 cm^3
• Polarizability: 29.264368 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -0.3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6