5-(2,6-dimethoxyphenyl)-3-[3-(methoxymethyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 429099
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)c1nncc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C18H24N4O3/c1-23-12-13-6-5-9-22(11-13)18-20-14(10-19-21-18)17-15(24-2)7-4-8-16(17)25-3/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3
• InChIKey: MPZHYOOUKYSSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-3-[3-(methoxymethyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-3-[3-(methoxymethyl)piperidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(2,6-dimethoxyphenyl)-3-[3-(methoxymethyl)-1-piperidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.0378575
• LogD (pH = 7.4): 2.0378718
• Log P: 2.037872
• Molar Refractivity: 97.8455 cm^3
• Polarizability: 37.64618 Å^3
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.23
• LOG S: -3.43
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 3