N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}thian-4-amine

• ChemBase ID: 857733
• Molecular Formular: C17H19FN2OS
• Molecular Mass: 318.4089632
• Monoisotopic Mass: 318.12021246
• SMILES: c1(c(CNC2CCSCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C17H19FN2OS/c18-15-5-1-2-6-16(15)21-17-13(4-3-9-19-17)12-20-14-7-10-22-11-8-14/h1-6,9,14,20H,7-8,10-12H2
• InChIKey: QKSNFEKKOANQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}thian-4-amine
• Synonyms: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31092542
• LogD (pH = 7.4): 1.6792506
• Log P: 3.4040291
• Molar Refractivity: 88.3729 cm^3
• Polarizability: 34.314087 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: 2.74
• LOG S: -4.01
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5