1-(2-{[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)piperidin-2-one

• ChemBase ID: 383629
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: n1c(nncc1c1cc(c(cc1)OC)F)NCCN1C(=O)CCCC1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCCN1CCCCC1=O
• InChI: InChI=1S/C17H20FN5O2/c1-25-15-6-5-12(10-13(15)18)14-11-20-22-17(21-14)19-7-9-23-8-3-2-4-16(23)24/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,21,22)
• InChIKey: HAMYACDPVCNDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)piperidin-2-one
• Synonyms: 1-(2-{[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476357
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.156619
• LogD (pH = 7.4): 1.1567446
• Log P: 1.1567465
• Molar Refractivity: 93.9558 cm^3
• Polarizability: 35.320385 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -2.96
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5