N-(1-benzylpiperidin-4-yl)-5-(3-chlorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 651714
• Molecular Formular: C21H22ClN5
• Molecular Mass: 379.88588
• Monoisotopic Mass: 379.15637341
• SMILES: c1(nc(c2cc(Cl)ccc2)cnn1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H22ClN5/c22-18-8-4-7-17(13-18)20-14-23-26-21(25-20)24-19-9-11-27(12-10-19)15-16-5-2-1-3-6-16/h1-8,13-14,19H,9-12,15H2,(H,24,25,26)
• InChIKey: KZAQRFBSPPVTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-5-(3-chlorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-5-(3-chlorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-(1-benzyl-4-piperidinyl)-5-(3-chlorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.744371
• LogD (pH = 7.4): 2.497679
• Log P: 3.6099293
• Molar Refractivity: 112.3581 cm^3
• Polarizability: 43.067947 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.5
• LOG S: -4.83
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5