5-(3-fluoro-4-methoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 572618
• Molecular Formular: C21H22FN5O2
• Molecular Mass: 395.4300832
• Monoisotopic Mass: 395.17575319
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22FN5O2/c1-28-20-7-6-16(10-18(20)22)19-12-24-26-21(25-19)27-9-3-5-17(13-27)29-14-15-4-2-8-23-11-15/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3
• InChIKey: ZXGKRTHDLCUWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluoro-4-methoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(3-fluoro-4-methoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(3-fluoro-4-methoxyphenyl)-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7400491
• LogD (pH = 7.4): 2.799465
• Log P: 2.8002915
• Molar Refractivity: 109.1144 cm^3
• Polarizability: 41.62808 Å^3
• Polar Surface Area: 73.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.81
• LOG S: -4.41
• Polar Surface Area: 73.26 Å^2
• Rotatable Bonds: 5