1-[2-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]piperidin-3-ol

• ChemBase ID: 817143
• Molecular Formular: C17H20F3N5O
• Molecular Mass: 367.3688096
• Monoisotopic Mass: 367.16199495
• SMILES: C(c1ccc(c2nc(nnc2)NCCN2CC(O)CCC2)cc1)(F)(F)F
• Canonical SMILES: OC1CCCN(C1)CCNc1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5O/c18-17(19,20)13-5-3-12(4-6-13)15-10-22-24-16(23-15)21-7-9-25-8-1-2-14(26)11-25/h3-6,10,14,26H,1-2,7-9,11H2,(H,21,23,24)
• InChIKey: ISUSZPHESTWRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-[2-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6000145
• LogD (pH = 7.4): 1.1698135
• Log P: 1.9265609
• Molar Refractivity: 94.9859 cm^3
• Polarizability: 35.07863 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -3.78
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5