2-{1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 545722
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: N1(C(c2ncccc2)CCC1)CCOc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OCCN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H22N2O/c1-15-6-4-7-16(14-15)21-13-12-20-11-5-9-18(20)17-8-2-3-10-19-17/h2-4,6-8,10,14,18H,5,9,11-13H2,1H3
• InChIKey: GGHNDQZFMWYFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[2-(3-methylphenoxy)ethyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.186377
• LogD (pH = 7.4): 2.9355376
• Log P: 3.5536668
• Molar Refractivity: 84.8013 cm^3
• Polarizability: 33.336494 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -2.85
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5