5-phenyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 656063
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: n1c(nncc1c1ccccc1)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(C1)CCNc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N5/c1-3-8-18(9-4-1)20-12-7-14-27(17-20)15-13-23-22-25-21(16-24-26-22)19-10-5-2-6-11-19/h1-6,8-11,16,20H,7,12-15,17H2,(H,23,25,26)
• InChIKey: HDVJAGLYKLOLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-phenyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-phenyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5323752
• LogD (pH = 7.4): 2.2062101
• Log P: 3.622393
• Molar Refractivity: 112.2173 cm^3
• Polarizability: 43.019924 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.79
• LOG S: -4.82
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6