N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutanamine

• ChemBase ID: 723255
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c1(c(CNC2CCC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC1CCC1
• InChI: InChI=1S/C17H20N2O/c1-13-6-2-3-10-16(13)20-17-14(7-5-11-18-17)12-19-15-8-4-9-15/h2-3,5-7,10-11,15,19H,4,8-9,12H2,1H3
• InChIKey: VAXRABUDKAEXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutanamine
• IUPAC Traditional name: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutanamine
• Synonyms: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}cyclobutanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8173033
• LogD (pH = 7.4): 2.322052
• Log P: 3.8322215
• Molar Refractivity: 80.5568 cm^3
• Polarizability: 31.551994 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -3.66
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5