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

• ChemBase ID: 455601
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)c1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O/c1-27-16-17-6-5-13-26(15-17)22-24-21(14-23-25-22)20-11-9-19(10-12-20)18-7-3-2-4-8-18/h9-12,14,17-18H,2-8,13,15-16H2,1H3
• InChIKey: CIXDHVXJDZJCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.468091
• LogD (pH = 7.4): 4.4682026
• Log P: 4.468204
• Molar Refractivity: 111.1107 cm^3
• Polarizability: 42.863945 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.83
• LOG S: -6.14
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4