5-(4-chlorophenyl)-3-[4-(2-methoxyphenoxy)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 420958
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)c1nncc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-27-19-4-2-3-5-20(19)28-17-10-12-26(13-11-17)21-24-18(14-23-25-21)15-6-8-16(22)9-7-15/h2-9,14,17H,10-13H2,1H3
• InChIKey: OHMLFDCRIUGHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9883552
• LogD (pH = 7.4): 3.9884543
• Log P: 3.9884558
• Molar Refractivity: 110.9766 cm^3
• Polarizability: 42.880497 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.3
• LOG S: -5.53
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 4