5-(4-chlorophenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazine

• ChemBase ID: 520671
• Molecular Formular: C15H17ClN4
• Molecular Mass: 288.77528
• Monoisotopic Mass: 288.11417424
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1nncc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4/c1-11-3-2-8-20(10-11)15-18-14(9-17-19-15)12-4-6-13(16)7-5-12/h4-7,9,11H,2-3,8,10H2,1H3
• InChIKey: SWUHPAFLLMPILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazine
• IUPAC Traditional name: 5-(4-chlorophenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazine
• Synonyms: 5-(4-chlorophenyl)-3-(3-methyl-1-piperidinyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7091544
• LogD (pH = 7.4): 3.7092535
• Log P: 3.7092547
• Molar Refractivity: 83.1428 cm^3
• Polarizability: 31.932648 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.34
• LOG S: -4.68
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2