N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopentanamine

• ChemBase ID: 843231
• Molecular Formular: C17H18F2N2O
• Molecular Mass: 304.3344264
• Monoisotopic Mass: 304.13871965
• SMILES: c1(c(CNC2CCCC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC1CCCC1
• InChI: InChI=1S/C17H18F2N2O/c18-13-7-8-16(15(19)10-13)22-17-12(4-3-9-20-17)11-21-14-5-1-2-6-14/h3-4,7-10,14,21H,1-2,5-6,11H2
• InChIKey: BEJVHJKNDSAJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopentanamine
• Synonyms: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93287456
• LogD (pH = 7.4): 2.2439911
• Log P: 4.048773
• Molar Refractivity: 80.5494 cm^3
• Polarizability: 30.93536 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: 3.67
• LOG S: -4.09
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5