1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 685728
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCCC(C1)C(=O)CCc1ccccc1)OC
• InChI: InChI=1S/C25H28N4O3/c1-31-22-11-6-12-23(32-2)24(22)20-16-26-28-25(27-20)29-15-7-10-19(17-29)21(30)14-13-18-8-4-3-5-9-18/h3-6,8-9,11-12,16,19H,7,10,13-15,17H2,1-2H3
• InChIKey: NPORQNSMEKZNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• Synonyms: 1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.518837
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.412065
• LogD (pH = 7.4): 4.4120803
• Log P: 4.412081
• Molar Refractivity: 125.7527 cm^3
• Polarizability: 48.46653 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.37
• LOG S: -5.67
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 6