methyl 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperidine-4-carboxylate

• ChemBase ID: 618237
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c1-28-21(27)19-11-13-26(14-12-19)22-24-20(15-23-25-22)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-10,15-16,19H,2-6,11-14H2,1H3
• InChIKey: AMELMDDRTHWGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperidine-4-carboxylate
• Synonyms: methyl 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.223751
• LogD (pH = 7.4): 4.2238636
• Log P: 4.223865
• Molar Refractivity: 111.067 cm^3
• Polarizability: 42.91767 Å^3
• Polar Surface Area: 68.21 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: 4.58
• LOG S: -6.42
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4